REMARK Name = BDB060270 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.619 -0.041 2.251 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 6.738 -1.733 0.809 0.00 0.00 -0.302 N ATOM 3 H LIG 1 7.551 -1.156 0.983 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 5.521 -1.254 1.273 0.00 0.00 +0.234 C ATOM 5 O LIG 1 4.451 -1.748 0.916 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 6.790 -2.532 -0.416 0.00 0.00 +0.159 C BRANCH 6 9 ATOM 7 N LIG 1 4.839 -4.021 -0.549 0.00 0.00 -0.302 N ATOM 8 H LIG 1 4.316 -3.146 -0.535 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 6.170 -3.933 -0.177 0.00 0.00 +0.234 C ATOM 10 O LIG 1 6.798 -4.877 0.280 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 4.071 -5.265 -0.404 0.00 0.00 +0.159 C BRANCH 11 14 ATOM 12 N LIG 1 3.299 -4.609 -2.657 0.00 0.00 -0.302 N ATOM 13 H LIG 1 4.222 -4.189 -2.653 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 3.092 -5.462 -1.588 0.00 0.00 +0.234 C ATOM 15 O LIG 1 2.255 -6.366 -1.597 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 2.712 -4.851 -3.996 0.00 0.00 +0.170 C BRANCH 16 19 ATOM 17 C LIG 1 0.813 -4.738 -6.526 0.00 0.00 +0.165 C ATOM 18 N LIG 1 0.422 -4.666 -5.111 0.00 0.00 -0.286 N ATOM 19 C LIG 1 1.167 -4.651 -3.950 0.00 0.00 +0.237 C ATOM 20 O LIG 1 0.583 -4.425 -2.878 0.00 0.00 -0.274 OA ATOM 21 C LIG 1 -1.035 -4.751 -5.003 0.00 0.00 +0.145 C ATOM 22 C LIG 1 -1.540 -5.076 -6.405 0.00 0.00 +0.186 C ATOM 23 F LIG 1 -1.936 -3.917 -7.005 0.00 0.00 -0.244 F ATOM 24 C LIG 1 -0.306 -5.603 -7.128 0.00 0.00 +0.070 C BRANCH 17 27 ATOM 25 N LIG 1 0.888 -2.261 -6.465 0.00 0.00 -0.302 N ATOM 26 H LIG 1 0.818 -2.401 -5.461 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 0.833 -3.376 -7.266 0.00 0.00 +0.234 C ATOM 28 O LIG 1 0.825 -3.310 -8.494 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 0.549 -0.932 -6.997 0.00 0.00 +0.159 C BRANCH 29 32 ATOM 30 N LIG 1 1.213 1.381 -6.387 0.00 0.00 -0.300 N ATOM 31 H LIG 1 0.448 1.750 -6.953 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 1.586 0.069 -6.425 0.00 0.00 +0.234 C ATOM 33 O LIG 1 2.688 -0.289 -6.008 0.00 0.00 -0.274 OA BRANCH 30 34 ATOM 34 C LIG 1 1.986 2.439 -5.712 0.00 0.00 +0.187 C BRANCH 34 37 ATOM 35 N LIG 1 0.213 2.179 -4.058 0.00 0.00 -0.305 N ATOM 36 H LIG 1 0.275 1.206 -4.334 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 1.092 3.084 -4.636 0.00 0.00 +0.236 C ATOM 38 O LIG 1 1.178 4.240 -4.250 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 -0.794 2.573 -3.097 0.00 0.00 +0.200 C BRANCH 39 42 ATOM 40 N LIG 1 -3.198 3.192 -3.163 0.00 0.00 -0.302 N ATOM 41 H LIG 1 -3.748 3.961 -3.517 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 -1.985 3.232 -3.817 0.00 0.00 +0.231 C ATOM 43 O LIG 1 -1.922 3.771 -4.931 0.00 0.00 -0.274 OA BRANCH 40 44 ATOM 44 C LIG 1 -3.986 1.944 -3.261 0.00 0.00 +0.163 C BRANCH 44 47 ATOM 45 N LIG 1 -5.409 3.101 -4.888 0.00 0.00 -0.302 N ATOM 46 H LIG 1 -4.515 3.281 -5.326 0.00 0.00 +0.150 HD ATOM 47 C LIG 1 -5.412 2.341 -3.727 0.00 0.00 +0.234 C ATOM 48 O LIG 1 -6.460 1.991 -3.196 0.00 0.00 -0.274 OA BRANCH 45 49 ATOM 49 C LIG 1 -6.544 3.973 -5.236 0.00 0.00 +0.163 C BRANCH 49 52 ATOM 50 N LIG 1 -7.855 1.935 -5.755 0.00 0.00 -0.302 N ATOM 51 H LIG 1 -7.258 1.538 -5.034 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 -7.825 3.311 -5.796 0.00 0.00 +0.234 C ATOM 53 O LIG 1 -8.769 3.983 -6.218 0.00 0.00 -0.274 OA BRANCH 50 54 ATOM 54 C LIG 1 -9.069 1.170 -6.060 0.00 0.00 +0.159 C BRANCH 54 55 ATOM 55 C LIG 1 -9.512 1.260 -7.540 0.00 0.00 +0.231 C ATOM 56 O LIG 1 -10.619 0.915 -7.944 0.00 0.00 -0.274 OA ATOM 57 N LIG 1 -8.530 1.561 -8.447 0.00 0.00 -0.328 N ATOM 58 H LIG 1 -7.790 2.173 -8.122 0.00 0.00 +0.145 HD ATOM 59 H LIG 1 -8.873 1.742 -9.387 0.00 0.00 +0.145 HD ENDBRANCH 54 55 BRANCH 54 60 ATOM 60 C LIG 1 -10.258 1.461 -5.130 0.00 0.00 +0.034 C BRANCH 60 62 ATOM 61 C LIG 1 -11.226 1.677 -2.825 0.00 0.00 +0.007 C ATOM 62 C LIG 1 -9.962 1.368 -3.620 0.00 0.00 -0.015 C ATOM 63 C LIG 1 -9.412 0.005 -3.212 0.00 0.00 +0.007 C ENDBRANCH 60 62 ENDBRANCH 54 60 ENDBRANCH 50 54 ENDBRANCH 49 52 BRANCH 49 64 ATOM 64 C LIG 1 -6.112 5.124 -6.168 0.00 0.00 +0.067 C BRANCH 64 65 ATOM 65 C LIG 1 -5.943 4.820 -7.643 0.00 0.00 -0.045 A ATOM 66 C LIG 1 -5.369 3.638 -8.123 0.00 0.00 +0.004 A ATOM 67 C LIG 1 -5.197 3.430 -9.498 0.00 0.00 +0.000 A ATOM 68 C LIG 1 -5.619 4.394 -10.407 0.00 0.00 +0.000 A ATOM 69 C LIG 1 -6.193 5.576 -9.946 0.00 0.00 +0.000 A ATOM 70 C LIG 1 -6.358 5.787 -8.573 0.00 0.00 +0.004 A ENDBRANCH 64 65 ENDBRANCH 49 64 ENDBRANCH 45 49 ENDBRANCH 44 47 BRANCH 44 71 ATOM 71 C LIG 1 -3.993 1.156 -1.941 0.00 0.00 +0.067 C BRANCH 71 72 ATOM 72 C LIG 1 -4.402 -0.287 -2.110 0.00 0.00 -0.040 A ATOM 73 C LIG 1 -5.514 -0.787 -1.416 0.00 0.00 +0.042 A ATOM 74 C LIG 1 -5.897 -2.108 -1.577 0.00 0.00 +0.126 A ATOM 75 F LIG 1 -6.944 -2.582 -0.881 0.00 0.00 -0.205 F ATOM 76 C LIG 1 -5.226 -2.956 -2.447 0.00 0.00 +0.076 A ATOM 77 C LIG 1 -4.119 -2.468 -3.115 0.00 0.00 +0.126 A ATOM 78 F LIG 1 -3.448 -3.277 -3.946 0.00 0.00 -0.205 F ATOM 79 C LIG 1 -3.686 -1.158 -2.943 0.00 0.00 +0.042 A ENDBRANCH 71 72 ENDBRANCH 44 71 ENDBRANCH 40 44 ENDBRANCH 39 42 ENDBRANCH 35 39 ENDBRANCH 34 37 BRANCH 34 80 ATOM 80 C LIG 1 2.507 3.479 -6.712 0.00 0.00 +0.141 C ATOM 81 C LIG 1 3.651 2.939 -7.563 0.00 0.00 +0.040 C BRANCH 80 82 ATOM 82 O LIG 1 1.443 3.860 -7.588 0.00 0.00 -0.390 OA ATOM 83 H LIG 1 1.766 4.563 -8.178 0.00 0.00 +0.210 HD ENDBRANCH 80 82 ENDBRANCH 34 80 ENDBRANCH 30 34 ENDBRANCH 29 32 BRANCH 29 84 ATOM 84 C LIG 1 -0.918 -0.650 -6.595 0.00 0.00 +0.043 C BRANCH 84 85 ATOM 85 C LIG 1 -1.695 0.158 -7.632 0.00 0.00 +0.123 C BRANCH 85 86 ATOM 86 C LIG 1 -2.207 1.427 -7.019 0.00 0.00 +0.305 C ATOM 87 O LIG 1 -3.266 1.557 -6.427 0.00 0.00 -0.251 OA BRANCH 86 88 ATOM 88 O LIG 1 -1.280 2.397 -7.079 0.00 0.00 -0.481 OA ATOM 89 H LIG 1 -1.615 3.157 -6.532 0.00 0.00 +0.295 HD ENDBRANCH 86 88 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 29 84 ENDBRANCH 25 29 ENDBRANCH 17 27 ENDBRANCH 16 19 BRANCH 16 90 ATOM 90 C LIG 1 3.225 -6.185 -4.577 0.00 0.00 +0.152 C BRANCH 90 91 ATOM 91 C LIG 1 4.701 -6.057 -4.821 0.00 0.00 +0.307 C ATOM 92 O LIG 1 5.445 -5.238 -4.287 0.00 0.00 -0.251 OA BRANCH 91 93 ATOM 93 O LIG 1 5.203 -6.977 -5.675 0.00 0.00 -0.481 OA ATOM 94 H LIG 1 6.196 -6.851 -5.690 0.00 0.00 +0.295 HD ENDBRANCH 91 93 ENDBRANCH 90 91 ENDBRANCH 16 90 ENDBRANCH 12 16 ENDBRANCH 11 14 BRANCH 11 95 ATOM 95 C LIG 1 3.324 -5.303 0.940 0.00 0.00 +0.034 C BRANCH 95 96 ATOM 96 C LIG 1 3.917 -6.302 1.956 0.00 0.00 -0.015 C ATOM 97 C LIG 1 3.227 -6.116 3.316 0.00 0.00 +0.007 C ATOM 98 C LIG 1 3.742 -7.752 1.495 0.00 0.00 +0.007 C ENDBRANCH 95 96 ENDBRANCH 11 95 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 99 ATOM 99 C LIG 1 8.233 -2.669 -0.943 0.00 0.00 +0.033 C BRANCH 99 100 ATOM 100 C LIG 1 8.286 -3.090 -2.419 0.00 0.00 +0.023 C BRANCH 100 101 ATOM 101 C LIG 1 8.207 -4.598 -2.667 0.00 0.00 +0.115 C BRANCH 101 102 ATOM 102 N LIG 1 8.055 -4.823 -4.104 0.00 0.00 -0.356 N ATOM 103 H LIG 1 7.054 -4.932 -4.331 0.00 0.00 +0.162 HD BRANCH 102 104 ATOM 104 C LIG 1 8.741 -5.768 -4.785 0.00 0.00 +0.188 C ATOM 105 N LIG 1 8.123 -6.588 -5.573 0.00 0.00 -0.269 NA ATOM 106 H LIG 1 8.853 -7.186 -5.996 0.00 0.00 +0.190 HD BRANCH 104 107 ATOM 107 N LIG 1 10.071 -5.761 -4.597 0.00 0.00 -0.370 N ATOM 108 H LIG 1 10.634 -6.145 -5.359 0.00 0.00 +0.159 HD ATOM 109 H LIG 1 10.397 -4.826 -4.360 0.00 0.00 +0.159 HD ENDBRANCH 104 107 ENDBRANCH 102 104 ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 99 100 ENDBRANCH 6 99 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 110 ATOM 110 N LIG 1 4.764 1.014 1.713 0.00 0.00 -0.302 N ATOM 111 H LIG 1 5.212 1.903 1.510 0.00 0.00 +0.150 HD ATOM 112 C LIG 1 3.389 1.000 1.742 0.00 0.00 +0.234 C ATOM 113 O LIG 1 2.730 0.144 2.334 0.00 0.00 -0.274 OA BRANCH 112 114 ATOM 114 C LIG 1 2.685 2.040 0.846 0.00 0.00 +0.159 C BRANCH 114 115 ATOM 115 N LIG 1 1.919 1.202 -0.077 0.00 0.00 -0.302 N ATOM 116 H LIG 1 1.506 0.389 0.374 0.00 0.00 +0.150 HD ATOM 117 C LIG 1 2.509 0.935 -1.301 0.00 0.00 +0.234 C ATOM 118 O LIG 1 2.923 1.835 -2.029 0.00 0.00 -0.274 OA BRANCH 117 119 ATOM 119 C LIG 1 2.836 -0.550 -1.550 0.00 0.00 +0.159 C BRANCH 119 120 ATOM 120 N LIG 1 1.995 -1.444 -0.769 0.00 0.00 -0.302 N ATOM 121 H LIG 1 2.352 -1.736 0.143 0.00 0.00 +0.150 HD ATOM 122 C LIG 1 0.665 -1.692 -1.071 0.00 0.00 +0.234 C ATOM 123 O LIG 1 0.116 -1.197 -2.051 0.00 0.00 -0.274 OA BRANCH 122 124 ATOM 124 C LIG 1 0.008 -2.731 -0.139 0.00 0.00 +0.159 C BRANCH 124 125 ATOM 125 N LIG 1 0.530 -2.692 1.240 0.00 0.00 -0.302 N ATOM 126 H LIG 1 0.860 -3.578 1.615 0.00 0.00 +0.150 HD ATOM 127 C LIG 1 0.288 -1.650 2.108 0.00 0.00 +0.234 C ATOM 128 O LIG 1 -0.245 -0.603 1.739 0.00 0.00 -0.274 OA BRANCH 127 129 ATOM 129 C LIG 1 0.729 -1.923 3.575 0.00 0.00 +0.159 C BRANCH 129 130 ATOM 130 N LIG 1 0.854 -0.628 4.259 0.00 0.00 -0.302 N ATOM 131 H LIG 1 1.373 0.034 3.685 0.00 0.00 +0.150 HD ATOM 132 C LIG 1 0.034 -0.091 5.232 0.00 0.00 +0.234 C ATOM 133 O LIG 1 -0.788 -0.772 5.857 0.00 0.00 -0.274 OA BRANCH 132 134 ATOM 134 C LIG 1 0.232 1.446 5.499 0.00 0.00 +0.159 C BRANCH 134 135 ATOM 135 N LIG 1 -0.564 1.889 6.653 0.00 0.00 -0.302 N ATOM 136 H LIG 1 -1.565 2.005 6.522 0.00 0.00 +0.150 HD ATOM 137 C LIG 1 -0.171 1.673 7.960 0.00 0.00 +0.234 C ATOM 138 O LIG 1 0.843 1.033 8.244 0.00 0.00 -0.274 OA BRANCH 137 139 ATOM 139 C LIG 1 -1.172 2.129 9.050 0.00 0.00 +0.159 C BRANCH 139 140 ATOM 140 N LIG 1 -1.852 3.399 8.750 0.00 0.00 -0.303 N ATOM 141 H LIG 1 -2.731 3.561 9.247 0.00 0.00 +0.149 HD ATOM 142 C LIG 1 -1.149 4.592 8.647 0.00 0.00 +0.230 C ATOM 143 O LIG 1 0.041 4.642 8.369 0.00 0.00 -0.274 OA BRANCH 142 144 ATOM 144 C LIG 1 -2.057 5.830 8.860 0.00 0.00 +0.138 C BRANCH 144 145 ATOM 145 N LIG 1 -2.797 5.605 10.137 0.00 0.00 -0.320 NA ATOM 146 H LIG 1 -3.449 6.373 10.271 0.00 0.00 +0.119 HD ATOM 147 H LIG 1 -2.136 5.675 10.922 0.00 0.00 +0.119 HD ENDBRANCH 144 145 BRANCH 144 148 ATOM 148 C LIG 1 -1.270 7.147 8.950 0.00 0.00 +0.029 C BRANCH 148 149 ATOM 149 C LIG 1 -0.807 7.683 7.590 0.00 0.00 +0.023 C BRANCH 149 150 ATOM 150 C LIG 1 -1.956 8.308 6.784 0.00 0.00 +0.115 C BRANCH 150 151 ATOM 151 N LIG 1 -1.506 8.550 5.428 0.00 0.00 -0.356 N ATOM 152 H LIG 1 -1.346 7.676 4.915 0.00 0.00 +0.162 HD BRANCH 151 153 ATOM 153 C LIG 1 -2.012 9.546 4.661 0.00 0.00 +0.188 C ATOM 154 N LIG 1 -2.616 10.587 5.106 0.00 0.00 -0.269 NA ATOM 155 H LIG 1 -2.890 11.187 4.330 0.00 0.00 +0.190 HD BRANCH 153 156 ATOM 156 N LIG 1 -1.754 9.338 3.362 0.00 0.00 -0.370 N ATOM 157 H LIG 1 -0.950 8.744 3.196 0.00 0.00 +0.159 HD ATOM 158 H LIG 1 -1.747 10.170 2.782 0.00 0.00 +0.159 HD ENDBRANCH 153 156 ENDBRANCH 151 153 ENDBRANCH 150 151 ENDBRANCH 149 150 ENDBRANCH 148 149 ENDBRANCH 144 148 ENDBRANCH 142 144 ENDBRANCH 139 140 BRANCH 139 159 ATOM 159 C LIG 1 -2.271 1.061 9.221 0.00 0.00 +0.033 C BRANCH 159 160 ATOM 160 C LIG 1 -1.775 -0.329 9.616 0.00 0.00 +0.023 C BRANCH 160 161 ATOM 161 C LIG 1 -2.756 -1.433 9.209 0.00 0.00 +0.115 C BRANCH 161 162 ATOM 162 N LIG 1 -2.827 -1.539 7.760 0.00 0.00 -0.356 N ATOM 163 H LIG 1 -1.912 -1.467 7.308 0.00 0.00 +0.162 HD BRANCH 162 164 ATOM 164 C LIG 1 -3.842 -0.984 7.054 0.00 0.00 +0.188 C ATOM 165 N LIG 1 -4.983 -0.635 7.529 0.00 0.00 -0.269 NA ATOM 166 H LIG 1 -5.522 -0.263 6.737 0.00 0.00 +0.190 HD BRANCH 164 167 ATOM 167 N LIG 1 -3.589 -0.896 5.733 0.00 0.00 -0.370 N ATOM 168 H LIG 1 -4.014 -1.676 5.243 0.00 0.00 +0.159 HD ATOM 169 H LIG 1 -2.593 -0.954 5.538 0.00 0.00 +0.159 HD ENDBRANCH 164 167 ENDBRANCH 162 164 ENDBRANCH 161 162 ENDBRANCH 160 161 ENDBRANCH 159 160 ENDBRANCH 139 159 ENDBRANCH 137 139 ENDBRANCH 134 135 BRANCH 134 170 ATOM 170 C LIG 1 1.714 1.875 5.557 0.00 0.00 +0.033 C BRANCH 170 171 ATOM 171 C LIG 1 2.033 3.306 6.026 0.00 0.00 +0.023 C BRANCH 171 172 ATOM 172 C LIG 1 1.418 4.446 5.209 0.00 0.00 +0.115 C BRANCH 172 173 ATOM 173 N LIG 1 -0.026 4.428 5.291 0.00 0.00 -0.356 N ATOM 174 H LIG 1 -0.326 4.215 6.243 0.00 0.00 +0.162 HD BRANCH 173 175 ATOM 175 C LIG 1 -0.849 5.303 4.681 0.00 0.00 +0.188 C ATOM 176 N LIG 1 -0.568 6.201 3.801 0.00 0.00 -0.269 NA ATOM 177 H LIG 1 0.441 6.161 3.621 0.00 0.00 +0.190 HD BRANCH 175 178 ATOM 178 N LIG 1 -2.123 5.161 5.087 0.00 0.00 -0.370 N ATOM 179 H LIG 1 -2.753 5.675 4.476 0.00 0.00 +0.159 HD ATOM 180 H LIG 1 -2.406 4.184 5.136 0.00 0.00 +0.159 HD ENDBRANCH 175 178 ENDBRANCH 173 175 ENDBRANCH 172 173 ENDBRANCH 171 172 ENDBRANCH 170 171 ENDBRANCH 134 170 ENDBRANCH 132 134 ENDBRANCH 129 130 BRANCH 129 181 ATOM 181 C LIG 1 -0.181 -2.994 4.205 0.00 0.00 +0.033 C BRANCH 181 182 ATOM 182 C LIG 1 0.440 -3.614 5.456 0.00 0.00 +0.023 C BRANCH 182 183 ATOM 183 C LIG 1 -0.590 -4.444 6.216 0.00 0.00 +0.115 C BRANCH 183 184 ATOM 184 N LIG 1 0.001 -5.504 7.020 0.00 0.00 -0.356 N ATOM 185 H LIG 1 -0.640 -6.285 7.130 0.00 0.00 +0.162 HD BRANCH 184 186 ATOM 186 C LIG 1 0.682 -5.281 8.159 0.00 0.00 +0.188 C ATOM 187 N LIG 1 1.755 -4.606 8.291 0.00 0.00 -0.269 NA ATOM 188 H LIG 1 2.024 -4.259 7.374 0.00 0.00 +0.190 HD BRANCH 186 189 ATOM 189 N LIG 1 0.131 -5.913 9.220 0.00 0.00 -0.370 N ATOM 190 H LIG 1 0.652 -5.661 10.059 0.00 0.00 +0.159 HD ATOM 191 H LIG 1 -0.847 -5.710 9.345 0.00 0.00 +0.159 HD ENDBRANCH 186 189 ENDBRANCH 184 186 ENDBRANCH 183 184 ENDBRANCH 182 183 ENDBRANCH 181 182 ENDBRANCH 129 181 ENDBRANCH 127 129 ENDBRANCH 124 125 BRANCH 124 192 ATOM 192 C LIG 1 -1.524 -2.686 -0.227 0.00 0.00 +0.033 C BRANCH 192 193 ATOM 193 C LIG 1 -2.224 -3.809 0.550 0.00 0.00 +0.023 C BRANCH 193 194 ATOM 194 C LIG 1 -2.789 -4.919 -0.326 0.00 0.00 +0.115 C BRANCH 194 195 ATOM 195 N LIG 1 -1.747 -5.726 -0.934 0.00 0.00 -0.356 N ATOM 196 H LIG 1 -0.979 -5.211 -1.350 0.00 0.00 +0.162 HD BRANCH 195 197 ATOM 197 C LIG 1 -1.996 -6.856 -1.630 0.00 0.00 +0.188 C ATOM 198 N LIG 1 -3.084 -7.520 -1.714 0.00 0.00 -0.269 NA ATOM 199 H LIG 1 -3.805 -7.098 -1.124 0.00 0.00 +0.190 HD BRANCH 197 200 ATOM 200 N LIG 1 -0.909 -7.271 -2.306 0.00 0.00 -0.370 N ATOM 201 H LIG 1 -1.062 -8.221 -2.629 0.00 0.00 +0.159 HD ATOM 202 H LIG 1 -0.057 -7.210 -1.758 0.00 0.00 +0.159 HD ENDBRANCH 197 200 ENDBRANCH 195 197 ENDBRANCH 194 195 ENDBRANCH 193 194 ENDBRANCH 192 193 ENDBRANCH 124 192 ENDBRANCH 122 124 ENDBRANCH 119 120 BRANCH 119 203 ATOM 203 C LIG 1 2.927 -0.915 -3.033 0.00 0.00 +0.033 C BRANCH 203 204 ATOM 204 C LIG 1 4.368 -1.019 -3.539 0.00 0.00 +0.023 C BRANCH 204 205 ATOM 205 C LIG 1 5.133 0.304 -3.511 0.00 0.00 +0.115 C BRANCH 205 206 ATOM 206 N LIG 1 6.468 0.110 -4.045 0.00 0.00 -0.356 N ATOM 207 H LIG 1 6.511 0.192 -5.049 0.00 0.00 +0.162 HD BRANCH 206 208 ATOM 208 C LIG 1 7.583 0.376 -3.337 0.00 0.00 +0.188 C ATOM 209 N LIG 1 7.645 0.579 -2.072 0.00 0.00 -0.269 NA ATOM 210 H LIG 1 8.631 0.738 -1.861 0.00 0.00 +0.190 HD BRANCH 208 211 ATOM 211 N LIG 1 8.704 0.359 -4.080 0.00 0.00 -0.370 N ATOM 212 H LIG 1 8.721 -0.483 -4.656 0.00 0.00 +0.159 HD ATOM 213 H LIG 1 8.705 1.116 -4.761 0.00 0.00 +0.159 HD ENDBRANCH 208 211 ENDBRANCH 206 208 ENDBRANCH 205 206 ENDBRANCH 204 205 ENDBRANCH 203 204 ENDBRANCH 119 203 ENDBRANCH 117 119 ENDBRANCH 114 115 BRANCH 114 214 ATOM 214 C LIG 1 1.814 2.943 1.713 0.00 0.00 +0.033 C BRANCH 214 215 ATOM 215 C LIG 1 0.694 3.692 0.996 0.00 0.00 +0.023 C BRANCH 215 216 ATOM 216 C LIG 1 -0.568 2.837 0.848 0.00 0.00 +0.115 C BRANCH 216 217 ATOM 217 N LIG 1 -1.737 3.676 0.903 0.00 0.00 -0.356 N ATOM 218 H LIG 1 -1.641 4.594 0.501 0.00 0.00 +0.162 HD BRANCH 217 219 ATOM 219 C LIG 1 -3.009 3.236 1.022 0.00 0.00 +0.188 C ATOM 220 N LIG 1 -3.412 2.034 1.220 0.00 0.00 -0.269 NA ATOM 221 H LIG 1 -2.606 1.405 1.267 0.00 0.00 +0.190 HD BRANCH 219 222 ATOM 222 N LIG 1 -3.915 4.228 0.924 0.00 0.00 -0.370 N ATOM 223 H LIG 1 -3.679 5.053 1.468 0.00 0.00 +0.159 HD ATOM 224 H LIG 1 -4.832 3.878 1.191 0.00 0.00 +0.159 HD ENDBRANCH 219 222 ENDBRANCH 217 219 ENDBRANCH 216 217 ENDBRANCH 215 216 ENDBRANCH 214 215 ENDBRANCH 114 214 ENDBRANCH 112 114 ENDBRANCH 1 110 BRANCH 1 225 ATOM 225 C LIG 1 5.330 -0.484 3.702 0.00 0.00 +0.033 C BRANCH 225 226 ATOM 226 C LIG 1 6.346 0.010 4.740 0.00 0.00 +0.023 C BRANCH 226 227 ATOM 227 C LIG 1 6.156 1.454 5.190 0.00 0.00 +0.115 C BRANCH 227 228 ATOM 228 N LIG 1 6.739 2.375 4.241 0.00 0.00 -0.356 N ATOM 229 H LIG 1 7.715 2.213 4.027 0.00 0.00 +0.162 HD BRANCH 228 230 ATOM 230 C LIG 1 6.107 3.274 3.465 0.00 0.00 +0.188 C ATOM 231 N LIG 1 4.865 3.554 3.417 0.00 0.00 -0.269 NA ATOM 232 H LIG 1 4.380 3.002 4.128 0.00 0.00 +0.190 HD BRANCH 230 233 ATOM 233 N LIG 1 6.940 3.882 2.599 0.00 0.00 -0.370 N ATOM 234 H LIG 1 6.455 4.643 2.136 0.00 0.00 +0.159 HD ATOM 235 H LIG 1 7.777 4.242 3.047 0.00 0.00 +0.159 HD ENDBRANCH 230 233 ENDBRANCH 228 230 ENDBRANCH 227 228 ENDBRANCH 226 227 ENDBRANCH 225 226 ENDBRANCH 1 225 TORSDOF 106