REMARK Name = BDB054035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.041 0.912 5.839 0.00 0.00 -0.290 N ATOM 2 C LIG 1 4.580 1.972 6.567 0.00 0.00 +0.236 C ATOM 3 O LIG 1 4.350 2.096 7.775 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 2.943 0.167 6.466 0.00 0.00 +0.203 C BRANCH 4 5 ATOM 5 C LIG 1 1.639 0.951 6.241 0.00 0.00 +0.230 C ATOM 6 N LIG 1 0.453 0.380 6.602 0.00 0.00 -0.313 N ATOM 7 H LIG 1 -0.325 0.992 6.378 0.00 0.00 +0.149 HD ATOM 8 O LIG 1 1.619 2.089 5.766 0.00 0.00 -0.274 OA BRANCH 6 9 ATOM 9 C LIG 1 0.185 -1.047 6.596 0.00 0.00 +0.123 C BRANCH 9 10 ATOM 10 C LIG 1 -1.252 -1.353 7.043 0.00 0.00 +0.127 C BRANCH 10 11 ATOM 11 N LIG 1 -2.313 -0.634 6.311 0.00 0.00 -0.290 N ATOM 12 C LIG 1 -3.596 -0.559 6.868 0.00 0.00 +0.236 C ATOM 13 O LIG 1 -4.598 -0.922 6.251 0.00 0.00 -0.274 OA BRANCH 11 14 ATOM 14 C LIG 1 -2.287 -0.624 4.849 0.00 0.00 +0.203 C BRANCH 14 15 ATOM 15 C LIG 1 -2.475 -1.962 4.123 0.00 0.00 +0.230 C ATOM 16 N LIG 1 -3.046 -1.813 2.868 0.00 0.00 -0.313 N ATOM 17 H LIG 1 -3.608 -0.982 2.712 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 -2.090 -3.040 4.572 0.00 0.00 -0.274 OA BRANCH 16 19 ATOM 19 C LIG 1 -3.324 -2.976 2.057 0.00 0.00 +0.123 C BRANCH 19 20 ATOM 20 C LIG 1 -3.754 -2.630 0.616 0.00 0.00 +0.127 C BRANCH 20 21 ATOM 21 N LIG 1 -2.759 -2.943 -0.430 0.00 0.00 -0.290 N ATOM 22 C LIG 1 -2.332 -4.274 -0.614 0.00 0.00 +0.236 C ATOM 23 O LIG 1 -1.319 -4.487 -1.282 0.00 0.00 -0.274 OA BRANCH 22 24 ATOM 24 C LIG 1 -3.267 -5.396 -0.117 0.00 0.00 +0.222 C BRANCH 24 25 ATOM 25 N LIG 1 -2.662 -6.715 -0.127 0.00 0.00 -0.290 N ATOM 26 C LIG 1 -2.619 -7.414 -1.337 0.00 0.00 +0.351 A ATOM 27 O LIG 1 -3.069 -6.909 -2.365 0.00 0.00 -0.244 OA ATOM 28 N LIG 1 -2.074 -8.675 -1.342 0.00 0.00 -0.178 NA ATOM 29 C LIG 1 -1.688 -9.211 -0.227 0.00 0.00 +0.123 A ATOM 30 C LIG 1 -1.786 -8.530 1.080 0.00 0.00 +0.061 A ATOM 31 C LIG 1 -2.244 -7.281 1.051 0.00 0.00 +0.094 A BRANCH 29 32 ATOM 32 N LIG 1 -1.144 -10.464 -0.278 0.00 0.00 -0.343 N ATOM 33 H LIG 1 -0.394 -10.621 0.397 0.00 0.00 +0.144 HD ATOM 34 H LIG 1 -0.836 -10.694 -1.215 0.00 0.00 +0.144 HD ENDBRANCH 29 32 ENDBRANCH 24 25 ENDBRANCH 22 24 BRANCH 21 35 ATOM 35 C LIG 1 -3.040 -2.293 -1.714 0.00 0.00 +0.203 C BRANCH 35 36 ATOM 36 C LIG 1 -2.018 -2.026 -2.833 0.00 0.00 +0.230 C ATOM 37 N LIG 1 -0.681 -2.003 -2.508 0.00 0.00 -0.313 N ATOM 38 H LIG 1 -0.435 -2.608 -1.722 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 -2.437 -1.732 -3.958 0.00 0.00 -0.274 OA BRANCH 37 40 ATOM 40 C LIG 1 0.316 -1.909 -3.569 0.00 0.00 +0.123 C BRANCH 40 41 ATOM 41 C LIG 1 1.284 -0.726 -3.409 0.00 0.00 +0.127 C BRANCH 41 42 ATOM 42 N LIG 1 2.191 -0.576 -4.563 0.00 0.00 -0.290 N ATOM 43 C LIG 1 3.408 -1.254 -4.509 0.00 0.00 +0.236 C ATOM 44 O LIG 1 3.848 -1.673 -3.438 0.00 0.00 -0.274 OA BRANCH 43 45 ATOM 45 C LIG 1 4.206 -1.440 -5.792 0.00 0.00 +0.220 C BRANCH 45 46 ATOM 46 N LIG 1 5.069 -2.605 -5.698 0.00 0.00 -0.306 N ATOM 47 C LIG 1 6.372 -2.622 -5.289 0.00 0.00 +0.166 A ATOM 48 C LIG 1 6.748 -3.953 -5.360 0.00 0.00 +0.147 A ATOM 49 C LIG 1 8.065 -4.255 -4.980 0.00 0.00 +0.147 A ATOM 50 N LIG 1 8.861 -3.249 -4.553 0.00 0.00 -0.219 NA ATOM 51 C LIG 1 8.362 -1.992 -4.556 0.00 0.00 +0.225 A ATOM 52 N LIG 1 5.694 -4.743 -5.788 0.00 0.00 -0.231 NA ATOM 53 N LIG 1 7.123 -1.581 -4.904 0.00 0.00 -0.216 NA ATOM 54 C LIG 1 4.702 -3.897 -5.980 0.00 0.00 +0.202 A BRANCH 49 55 ATOM 55 N LIG 1 8.584 -5.535 -5.010 0.00 0.00 -0.341 N ATOM 56 H LIG 1 7.915 -6.286 -5.129 0.00 0.00 +0.144 HD ATOM 57 H LIG 1 9.407 -5.676 -4.442 0.00 0.00 +0.144 HD ENDBRANCH 49 55 ENDBRANCH 45 46 ENDBRANCH 43 45 BRANCH 42 58 ATOM 58 C LIG 1 1.573 -0.122 -5.820 0.00 0.00 +0.203 C BRANCH 58 59 ATOM 59 C LIG 1 2.312 1.030 -6.516 0.00 0.00 +0.230 C ATOM 60 N LIG 1 3.032 1.857 -5.690 0.00 0.00 -0.313 N ATOM 61 H LIG 1 2.853 1.800 -4.693 0.00 0.00 +0.149 HD ATOM 62 O LIG 1 2.222 1.205 -7.730 0.00 0.00 -0.274 OA BRANCH 60 63 ATOM 63 C LIG 1 3.787 2.989 -6.202 0.00 0.00 +0.123 C BRANCH 63 64 ATOM 64 C LIG 1 3.055 4.330 -6.050 0.00 0.00 +0.127 C BRANCH 64 65 ATOM 65 N LIG 1 2.636 4.605 -4.667 0.00 0.00 -0.290 N ATOM 66 C LIG 1 3.490 4.935 -3.610 0.00 0.00 +0.236 C ATOM 67 O LIG 1 3.055 5.040 -2.459 0.00 0.00 -0.274 OA BRANCH 65 68 ATOM 68 C LIG 1 1.213 4.901 -4.472 0.00 0.00 +0.203 C BRANCH 68 69 ATOM 69 C LIG 1 0.869 6.342 -4.896 0.00 0.00 +0.231 C ATOM 70 N LIG 1 -0.423 6.761 -4.748 0.00 0.00 -0.305 N ATOM 71 H LIG 1 -0.583 7.706 -5.077 0.00 0.00 +0.149 HD ATOM 72 O LIG 1 1.696 7.119 -5.382 0.00 0.00 -0.274 OA BRANCH 70 73 ATOM 73 C LIG 1 -1.588 5.912 -4.578 0.00 0.00 +0.199 C BRANCH 73 74 ATOM 74 C LIG 1 -2.820 6.679 -4.091 0.00 0.00 +0.228 C ATOM 75 O LIG 1 -3.968 6.290 -4.277 0.00 0.00 -0.274 OA ATOM 76 N LIG 1 -2.563 7.777 -3.316 0.00 0.00 -0.328 N ATOM 77 H LIG 1 -3.389 8.155 -2.861 0.00 0.00 +0.145 HD ATOM 78 H LIG 1 -1.787 7.645 -2.663 0.00 0.00 +0.145 HD ENDBRANCH 73 74 ENDBRANCH 70 73 ENDBRANCH 68 69 ENDBRANCH 65 68 BRANCH 66 79 ATOM 79 C LIG 1 4.974 5.083 -3.905 0.00 0.00 +0.220 C BRANCH 79 80 ATOM 80 N LIG 1 5.640 5.985 -2.986 0.00 0.00 -0.306 N ATOM 81 C LIG 1 5.545 7.346 -2.985 0.00 0.00 +0.170 A ATOM 82 C LIG 1 6.410 7.765 -2.000 0.00 0.00 +0.172 A ATOM 83 C LIG 1 6.497 9.189 -1.754 0.00 0.00 +0.280 A ATOM 84 N LIG 1 5.655 9.920 -2.584 0.00 0.00 -0.293 N ATOM 85 H LIG 1 5.625 10.910 -2.404 0.00 0.00 +0.172 HD ATOM 86 C LIG 1 4.824 9.370 -3.536 0.00 0.00 +0.195 A ATOM 87 O LIG 1 7.225 9.730 -0.925 0.00 0.00 -0.265 OA ATOM 88 N LIG 1 7.035 6.701 -1.399 0.00 0.00 -0.229 NA ATOM 89 N LIG 1 4.754 8.090 -3.790 0.00 0.00 -0.196 NA ATOM 90 C LIG 1 6.543 5.643 -2.014 0.00 0.00 +0.202 A BRANCH 86 91 ATOM 91 N LIG 1 4.052 10.235 -4.241 0.00 0.00 -0.329 N ATOM 92 H LIG 1 3.575 9.761 -5.008 0.00 0.00 +0.145 HD ATOM 93 H LIG 1 4.486 11.103 -4.522 0.00 0.00 +0.145 HD ENDBRANCH 86 91 ENDBRANCH 79 80 ENDBRANCH 66 79 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 60 63 ENDBRANCH 58 59 ENDBRANCH 42 58 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 21 35 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 14 15 ENDBRANCH 11 14 BRANCH 12 94 ATOM 94 C LIG 1 -3.697 0.100 8.234 0.00 0.00 +0.220 C BRANCH 94 95 ATOM 95 N LIG 1 -3.210 1.467 8.160 0.00 0.00 -0.306 N ATOM 96 C LIG 1 -3.721 2.443 7.346 0.00 0.00 +0.166 A ATOM 97 C LIG 1 -2.830 3.498 7.453 0.00 0.00 +0.147 A ATOM 98 C LIG 1 -3.088 4.622 6.648 0.00 0.00 +0.147 A ATOM 99 N LIG 1 -4.181 4.614 5.853 0.00 0.00 -0.219 NA ATOM 100 C LIG 1 -4.969 3.516 5.864 0.00 0.00 +0.225 A ATOM 101 N LIG 1 -1.833 3.199 8.363 0.00 0.00 -0.231 NA ATOM 102 N LIG 1 -4.810 2.380 6.568 0.00 0.00 -0.216 NA ATOM 103 C LIG 1 -2.095 1.973 8.770 0.00 0.00 +0.202 A BRANCH 98 104 ATOM 104 N LIG 1 -2.260 5.737 6.608 0.00 0.00 -0.341 N ATOM 105 H LIG 1 -2.778 6.565 6.338 0.00 0.00 +0.144 HD ATOM 106 H LIG 1 -1.689 5.830 7.447 0.00 0.00 +0.144 HD ENDBRANCH 98 104 ENDBRANCH 94 95 ENDBRANCH 12 94 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 2 107 ATOM 107 C LIG 1 5.465 2.976 5.804 0.00 0.00 +0.222 C BRANCH 107 108 ATOM 108 N LIG 1 5.596 4.237 6.540 0.00 0.00 -0.291 N ATOM 109 C LIG 1 6.742 4.456 7.287 0.00 0.00 +0.330 A ATOM 110 O LIG 1 7.703 3.691 7.321 0.00 0.00 -0.246 OA ATOM 111 N LIG 1 6.767 5.629 7.994 0.00 0.00 -0.275 N ATOM 112 H LIG 1 7.603 5.821 8.523 0.00 0.00 +0.173 HD ATOM 113 C LIG 1 5.782 6.576 8.020 0.00 0.00 +0.257 A ATOM 114 O LIG 1 5.903 7.627 8.642 0.00 0.00 -0.267 OA ATOM 115 C LIG 1 4.562 6.264 7.242 0.00 0.00 +0.030 A ATOM 116 C LIG 1 3.433 7.241 7.293 0.00 0.00 +0.051 C ATOM 117 C LIG 1 4.535 5.121 6.549 0.00 0.00 +0.099 A ENDBRANCH 107 108 ENDBRANCH 2 107 BRANCH 1 118 ATOM 118 C LIG 1 4.346 0.601 4.443 0.00 0.00 +0.127 C BRANCH 118 119 ATOM 119 C LIG 1 5.624 -0.233 4.329 0.00 0.00 +0.123 C BRANCH 119 121 ATOM 120 C LIG 1 7.078 -1.299 2.686 0.00 0.00 +0.230 C ATOM 121 N LIG 1 5.844 -0.750 2.994 0.00 0.00 -0.313 N ATOM 122 H LIG 1 5.047 -1.141 2.498 0.00 0.00 +0.149 HD ATOM 123 O LIG 1 8.050 -1.233 3.431 0.00 0.00 -0.274 OA BRANCH 120 124 ATOM 124 C LIG 1 7.098 -2.109 1.388 0.00 0.00 +0.203 C BRANCH 124 125 ATOM 125 N LIG 1 6.664 -3.505 1.548 0.00 0.00 -0.290 N ATOM 126 C LIG 1 6.030 -4.243 0.558 0.00 0.00 +0.236 C ATOM 127 O LIG 1 5.599 -5.376 0.823 0.00 0.00 -0.274 OA BRANCH 125 128 ATOM 128 C LIG 1 7.062 -4.229 2.773 0.00 0.00 +0.127 C BRANCH 128 129 ATOM 129 C LIG 1 6.010 -4.212 3.892 0.00 0.00 +0.123 C BRANCH 129 131 ATOM 130 C LIG 1 3.605 -4.501 4.318 0.00 0.00 +0.230 C ATOM 131 N LIG 1 4.682 -4.617 3.472 0.00 0.00 -0.313 N ATOM 132 H LIG 1 4.574 -5.045 2.553 0.00 0.00 +0.149 HD ATOM 133 O LIG 1 3.701 -4.016 5.445 0.00 0.00 -0.274 OA BRANCH 130 134 ATOM 134 C LIG 1 2.286 -5.115 3.835 0.00 0.00 +0.203 C BRANCH 134 135 ATOM 135 N LIG 1 2.027 -5.027 2.390 0.00 0.00 -0.290 N ATOM 136 C LIG 1 1.959 -6.163 1.568 0.00 0.00 +0.236 C ATOM 137 O LIG 1 1.336 -6.161 0.506 0.00 0.00 -0.274 OA BRANCH 136 138 ATOM 138 C LIG 1 2.705 -7.425 2.046 0.00 0.00 +0.222 C BRANCH 138 139 ATOM 139 N LIG 1 2.862 -8.427 0.993 0.00 0.00 -0.290 N ATOM 140 C LIG 1 1.948 -9.474 0.914 0.00 0.00 +0.351 A ATOM 141 O LIG 1 1.039 -9.598 1.734 0.00 0.00 -0.244 OA ATOM 142 N LIG 1 2.075 -10.393 -0.098 0.00 0.00 -0.178 NA ATOM 143 C LIG 1 3.045 -10.276 -0.952 0.00 0.00 +0.123 A ATOM 144 C LIG 1 4.028 -9.176 -0.915 0.00 0.00 +0.061 A ATOM 145 C LIG 1 3.876 -8.296 0.073 0.00 0.00 +0.094 A BRANCH 143 146 ATOM 146 N LIG 1 3.139 -11.228 -1.926 0.00 0.00 -0.343 N ATOM 147 H LIG 1 2.312 -11.810 -1.995 0.00 0.00 +0.144 HD ATOM 148 H LIG 1 3.506 -10.944 -2.826 0.00 0.00 +0.144 HD ENDBRANCH 143 146 ENDBRANCH 138 139 ENDBRANCH 136 138 BRANCH 135 149 ATOM 149 C LIG 1 1.404 -3.769 1.907 0.00 0.00 +0.127 C BRANCH 149 150 ATOM 150 C LIG 1 2.229 -2.510 2.246 0.00 0.00 +0.123 C BRANCH 150 152 ATOM 151 C LIG 1 0.685 -0.636 1.834 0.00 0.00 +0.233 C ATOM 152 N LIG 1 1.855 -1.289 1.541 0.00 0.00 -0.312 N ATOM 153 H LIG 1 2.317 -1.133 0.641 0.00 0.00 +0.149 HD ATOM 154 O LIG 1 -0.113 -1.098 2.650 0.00 0.00 -0.274 OA BRANCH 151 155 ATOM 155 C LIG 1 0.483 0.785 1.245 0.00 0.00 +0.159 C BRANCH 155 157 ATOM 156 C LIG 1 -1.720 1.153 -0.046 0.00 0.00 +0.234 C ATOM 157 N LIG 1 -0.971 0.969 1.080 0.00 0.00 -0.302 N ATOM 158 H LIG 1 -1.504 0.472 1.786 0.00 0.00 +0.150 HD ATOM 159 O LIG 1 -2.896 0.778 -0.009 0.00 0.00 -0.274 OA BRANCH 156 160 ATOM 160 C LIG 1 -1.153 1.867 -1.293 0.00 0.00 +0.159 C BRANCH 160 162 ATOM 161 C LIG 1 -1.616 1.877 -3.733 0.00 0.00 +0.234 C ATOM 162 N LIG 1 -2.064 1.712 -2.443 0.00 0.00 -0.302 N ATOM 163 H LIG 1 -3.037 1.472 -2.267 0.00 0.00 +0.150 HD ATOM 164 O LIG 1 -0.437 2.155 -3.966 0.00 0.00 -0.274 OA BRANCH 161 165 ATOM 165 C LIG 1 -2.601 1.529 -4.870 0.00 0.00 +0.156 C ATOM 166 C LIG 1 -2.046 2.064 -6.198 0.00 0.00 +0.038 C BRANCH 165 168 ATOM 167 C LIG 1 -4.929 1.705 -5.607 0.00 0.00 +0.234 C ATOM 168 N LIG 1 -3.965 2.012 -4.656 0.00 0.00 -0.303 N ATOM 169 H LIG 1 -4.005 3.013 -4.487 0.00 0.00 +0.149 HD ATOM 170 O LIG 1 -5.454 2.649 -6.191 0.00 0.00 -0.274 OA BRANCH 167 171 ATOM 171 C LIG 1 -5.126 0.206 -5.995 0.00 0.00 +0.162 C BRANCH 171 172 ATOM 172 N LIG 1 -5.335 -0.671 -4.847 0.00 0.00 -0.302 N ATOM 173 H LIG 1 -4.787 -1.522 -4.800 0.00 0.00 +0.150 HD ATOM 174 C LIG 1 -6.375 -0.463 -3.965 0.00 0.00 +0.234 C ATOM 175 O LIG 1 -7.039 0.568 -3.998 0.00 0.00 -0.274 OA BRANCH 174 176 ATOM 176 C LIG 1 -6.602 -1.587 -2.939 0.00 0.00 +0.162 C ATOM 177 N LIG 1 -7.547 -1.361 -1.845 0.00 0.00 -0.288 N ATOM 178 C LIG 1 -8.772 -0.744 -2.175 0.00 0.00 +0.237 C ATOM 179 O LIG 1 -9.382 -0.975 -3.218 0.00 0.00 -0.274 OA ATOM 180 C LIG 1 -7.748 -2.652 -1.216 0.00 0.00 +0.109 C ATOM 181 C LIG 1 -7.511 -3.705 -2.308 0.00 0.00 +0.021 C ATOM 182 C LIG 1 -6.979 -2.939 -3.517 0.00 0.00 +0.033 C BRANCH 178 183 ATOM 183 C LIG 1 -9.165 0.361 -1.169 0.00 0.00 +0.169 C BRANCH 183 184 ATOM 184 N LIG 1 -8.673 1.630 -1.707 0.00 0.00 -0.302 N ATOM 185 H LIG 1 -9.033 1.942 -2.607 0.00 0.00 +0.150 HD ATOM 186 C LIG 1 -7.398 2.094 -1.439 0.00 0.00 +0.230 C ATOM 187 O LIG 1 -6.667 1.594 -0.588 0.00 0.00 -0.274 OA BRANCH 186 188 ATOM 188 C LIG 1 -6.970 3.272 -2.353 0.00 0.00 +0.135 C ATOM 189 C LIG 1 -5.685 3.924 -1.859 0.00 0.00 +0.033 C BRANCH 188 190 ATOM 190 N LIG 1 -8.064 4.264 -2.451 0.00 0.00 -0.320 NA ATOM 191 H LIG 1 -7.783 4.975 -3.130 0.00 0.00 +0.119 HD ATOM 192 H LIG 1 -8.149 4.747 -1.558 0.00 0.00 +0.119 HD ENDBRANCH 188 190 ENDBRANCH 186 188 ENDBRANCH 183 184 BRANCH 183 193 ATOM 193 C LIG 1 -10.685 0.425 -0.988 0.00 0.00 +0.097 C BRANCH 193 194 ATOM 194 S LIG 1 -11.305 -0.887 0.127 0.00 0.00 -0.176 S ATOM 195 H LIG 1 -10.659 -0.465 1.227 0.00 0.00 +0.102 HD ENDBRANCH 193 194 ENDBRANCH 183 193 ENDBRANCH 178 183 ENDBRANCH 174 176 ENDBRANCH 171 172 BRANCH 171 196 ATOM 196 C LIG 1 -6.044 -0.076 -7.221 0.00 0.00 +0.015 C ATOM 197 C LIG 1 -5.703 -1.468 -7.792 0.00 0.00 +0.010 C BRANCH 196 199 ATOM 198 C LIG 1 -8.138 1.403 -6.889 0.00 0.00 +0.004 C ATOM 199 C LIG 1 -7.573 -0.003 -7.025 0.00 0.00 +0.002 C ENDBRANCH 196 199 ENDBRANCH 171 196 ENDBRANCH 167 171 ENDBRANCH 165 168 ENDBRANCH 161 165 ENDBRANCH 160 162 BRANCH 160 200 ATOM 200 C LIG 1 -0.827 3.351 -1.077 0.00 0.00 +0.041 C BRANCH 200 201 ATOM 201 C LIG 1 -1.901 4.166 -0.356 0.00 0.00 +0.098 C BRANCH 201 202 ATOM 202 C LIG 1 -1.472 5.619 -0.298 0.00 0.00 +0.211 C ATOM 203 O LIG 1 -1.393 6.330 -1.297 0.00 0.00 -0.276 OA ATOM 204 N LIG 1 -1.129 6.101 0.926 0.00 0.00 -0.329 N ATOM 205 H LIG 1 -1.145 5.563 1.794 0.00 0.00 +0.145 HD ATOM 206 H LIG 1 -0.783 7.047 0.998 0.00 0.00 +0.145 HD ENDBRANCH 201 202 ENDBRANCH 200 201 ENDBRANCH 160 200 ENDBRANCH 156 160 ENDBRANCH 155 157 BRANCH 155 207 ATOM 207 C LIG 1 1.021 1.740 2.337 0.00 0.00 +0.032 C BRANCH 207 208 ATOM 208 C LIG 1 0.986 3.211 1.936 0.00 0.00 +0.003 C BRANCH 208 209 ATOM 209 C LIG 1 1.299 4.190 3.068 0.00 0.00 +0.015 C BRANCH 209 210 ATOM 210 C LIG 1 0.185 4.376 4.109 0.00 0.00 +0.077 C BRANCH 210 211 ATOM 211 N LIG 1 -1.096 4.772 3.510 0.00 0.00 -0.330 NA ATOM 212 H LIG 1 -1.649 5.191 4.272 0.00 0.00 +0.118 HD ATOM 213 H LIG 1 -1.616 3.916 3.305 0.00 0.00 +0.118 HD ENDBRANCH 210 211 ENDBRANCH 209 210 ENDBRANCH 208 209 ENDBRANCH 207 208 ENDBRANCH 155 207 ENDBRANCH 151 155 ENDBRANCH 150 152 ENDBRANCH 149 150 ENDBRANCH 135 149 ENDBRANCH 134 135 ENDBRANCH 130 134 ENDBRANCH 129 131 ENDBRANCH 128 129 ENDBRANCH 125 128 BRANCH 126 214 ATOM 214 C LIG 1 5.950 -3.700 -0.882 0.00 0.00 +0.222 C BRANCH 214 215 ATOM 215 N LIG 1 4.661 -4.079 -1.441 0.00 0.00 -0.290 N ATOM 216 C LIG 1 3.556 -3.298 -1.098 0.00 0.00 +0.351 A ATOM 217 O LIG 1 3.702 -2.297 -0.396 0.00 0.00 -0.244 OA ATOM 218 N LIG 1 2.311 -3.711 -1.502 0.00 0.00 -0.178 NA ATOM 219 C LIG 1 2.188 -4.806 -2.184 0.00 0.00 +0.123 A ATOM 220 C LIG 1 3.343 -5.622 -2.612 0.00 0.00 +0.061 A ATOM 221 C LIG 1 4.538 -5.209 -2.211 0.00 0.00 +0.094 A BRANCH 219 222 ATOM 222 N LIG 1 0.936 -5.237 -2.532 0.00 0.00 -0.343 N ATOM 223 H LIG 1 0.804 -6.243 -2.487 0.00 0.00 +0.144 HD ATOM 224 H LIG 1 0.201 -4.821 -1.949 0.00 0.00 +0.144 HD ENDBRANCH 219 222 ENDBRANCH 214 215 ENDBRANCH 126 214 ENDBRANCH 124 125 ENDBRANCH 120 124 ENDBRANCH 119 121 ENDBRANCH 118 119 ENDBRANCH 1 118 TORSDOF 82