REMARK Name = BDB045889 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 7.618 -2.068 2.611 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 7.988 -2.764 1.363 0.00 0.00 -0.302 N ATOM 3 H LIG 1 8.723 -2.292 0.837 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 7.117 -3.464 0.551 0.00 0.00 +0.234 C ATOM 5 O LIG 1 5.914 -3.572 0.797 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 7.738 -3.945 -0.787 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 N LIG 1 7.198 -3.070 -1.826 0.00 0.00 -0.302 N ATOM 8 H LIG 1 7.151 -3.493 -2.753 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 7.580 -1.736 -1.863 0.00 0.00 +0.234 C ATOM 10 O LIG 1 8.251 -1.238 -0.962 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 6.901 -0.899 -2.982 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 N LIG 1 6.643 -1.701 -4.182 0.00 0.00 -0.302 N ATOM 13 H LIG 1 7.478 -2.170 -4.544 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 5.498 -2.366 -4.510 0.00 0.00 +0.234 C ATOM 15 O LIG 1 5.609 -3.461 -5.077 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C LIG 1 4.089 -1.814 -4.166 0.00 0.00 +0.163 C BRANCH 16 17 ATOM 17 N LIG 1 3.112 -2.823 -4.629 0.00 0.00 -0.302 N ATOM 18 H LIG 1 3.529 -3.496 -5.269 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 2.155 -3.471 -3.899 0.00 0.00 +0.234 C ATOM 20 O LIG 1 2.011 -4.675 -4.127 0.00 0.00 -0.274 OA BRANCH 19 21 ATOM 21 C LIG 1 1.354 -2.728 -2.805 0.00 0.00 +0.163 C BRANCH 21 22 ATOM 22 N LIG 1 0.543 -3.676 -2.019 0.00 0.00 -0.304 N ATOM 23 H LIG 1 1.054 -4.330 -1.429 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 -0.681 -4.168 -2.444 0.00 0.00 +0.215 C ATOM 25 O LIG 1 -1.199 -3.892 -3.521 0.00 0.00 -0.276 OA BRANCH 24 26 ATOM 26 C LIG 1 -1.347 -5.041 -1.397 0.00 0.00 +0.114 C BRANCH 26 27 ATOM 27 C LIG 1 -2.807 -5.351 -1.713 0.00 0.00 +0.113 C BRANCH 27 28 ATOM 28 N LIG 1 -3.623 -4.172 -1.969 0.00 0.00 -0.314 N ATOM 29 H LIG 1 -3.595 -3.857 -2.928 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 -3.915 -3.249 -0.988 0.00 0.00 +0.220 C ATOM 31 O LIG 1 -3.575 -3.432 0.179 0.00 0.00 -0.275 OA BRANCH 30 32 ATOM 32 C LIG 1 -4.684 -1.984 -1.456 0.00 0.00 +0.053 C ATOM 33 C LIG 1 -3.778 -1.196 -2.468 0.00 0.00 +0.020 C ATOM 34 C LIG 1 -4.147 -1.378 -3.945 0.00 0.00 +0.045 C ATOM 35 C LIG 1 -5.619 -1.073 -4.258 0.00 0.00 +0.174 C ATOM 36 C LIG 1 -6.531 -1.244 -3.038 0.00 0.00 +0.045 C ATOM 37 C LIG 1 -6.031 -2.358 -2.127 0.00 0.00 +0.020 C BRANCH 32 38 ATOM 38 C LIG 1 -4.893 -1.036 -0.221 0.00 0.00 +0.071 C BRANCH 38 39 ATOM 39 C LIG 1 -5.891 -1.326 0.878 0.00 0.00 +0.044 A ATOM 40 N LIG 1 -6.318 -0.218 1.545 0.00 0.00 -0.237 NA ATOM 41 C LIG 1 -7.139 -0.355 2.613 0.00 0.00 +0.125 A ATOM 42 C LIG 1 -7.615 -1.595 3.002 0.00 0.00 +0.044 A ATOM 43 C LIG 1 -7.191 -2.727 2.318 0.00 0.00 +0.005 A ATOM 44 C LIG 1 -6.305 -2.594 1.254 0.00 0.00 +0.023 A BRANCH 41 45 ATOM 45 N LIG 1 -7.481 0.853 3.230 0.00 0.00 -0.279 N ATOM 46 H LIG 1 -6.999 1.544 2.662 0.00 0.00 +0.155 HD BRANCH 45 47 ATOM 47 C LIG 1 -7.309 1.122 4.547 0.00 0.00 +0.163 A ATOM 48 S LIG 1 -7.991 0.224 5.853 0.00 0.00 -0.061 S ATOM 49 C LIG 1 -7.332 1.329 6.974 0.00 0.00 +0.068 A ATOM 50 C LIG 1 -6.639 2.306 6.302 0.00 0.00 +0.120 A ATOM 51 N LIG 1 -6.602 2.171 4.927 0.00 0.00 -0.233 NA ENDBRANCH 45 47 ENDBRANCH 41 45 ENDBRANCH 38 39 ENDBRANCH 32 38 BRANCH 35 52 ATOM 52 O LIG 1 -5.757 0.289 -4.702 0.00 0.00 -0.486 OA BRANCH 52 53 ATOM 53 C LIG 1 -6.104 0.428 -6.022 0.00 0.00 +0.157 A ATOM 54 C LIG 1 -5.475 -0.235 -7.080 0.00 0.00 +0.183 A ATOM 55 F LIG 1 -4.468 -1.091 -6.836 0.00 0.00 -0.200 F ATOM 56 C LIG 1 -5.891 -0.014 -8.391 0.00 0.00 +0.080 A ATOM 57 CL LIG 1 -5.135 -0.840 -9.701 0.00 0.00 -0.080 Cl ATOM 58 C LIG 1 -6.930 0.876 -8.658 0.00 0.00 +0.023 A ATOM 59 C LIG 1 -7.547 1.561 -7.608 0.00 0.00 +0.005 A ATOM 60 C LIG 1 -7.126 1.341 -6.292 0.00 0.00 +0.049 A ENDBRANCH 52 53 ENDBRANCH 35 52 ENDBRANCH 30 32 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 21 22 BRANCH 21 61 ATOM 61 C LIG 1 0.562 -1.517 -3.349 0.00 0.00 +0.067 C BRANCH 61 62 ATOM 62 C LIG 1 0.495 -0.324 -2.413 0.00 0.00 -0.045 A ATOM 63 C LIG 1 0.685 0.968 -2.924 0.00 0.00 +0.006 A ATOM 64 C LIG 1 0.581 2.088 -2.097 0.00 0.00 +0.031 A ATOM 65 C LIG 1 0.273 1.954 -0.742 0.00 0.00 +0.100 A ATOM 66 C LIG 1 0.042 0.671 -0.234 0.00 0.00 +0.031 A ATOM 67 C LIG 1 0.151 -0.454 -1.061 0.00 0.00 +0.006 A BRANCH 65 68 ATOM 68 N LIG 1 0.133 3.126 0.017 0.00 0.00 -0.072 NA ATOM 69 N LIG 1 0.736 3.099 1.108 0.00 0.00 -0.162 NA ATOM 70 N LIG 1 1.328 3.119 2.083 0.00 0.00 +0.068 NA ENDBRANCH 65 68 ENDBRANCH 61 62 ENDBRANCH 21 61 ENDBRANCH 19 21 ENDBRANCH 16 17 BRANCH 16 71 ATOM 71 C LIG 1 3.836 -0.431 -4.781 0.00 0.00 +0.067 C BRANCH 71 72 ATOM 72 C LIG 1 4.116 -0.164 -6.249 0.00 0.00 -0.045 A ATOM 73 C LIG 1 4.229 -1.153 -7.230 0.00 0.00 +0.006 A ATOM 74 C LIG 1 4.478 -0.812 -8.564 0.00 0.00 +0.031 A ATOM 75 C LIG 1 4.587 0.521 -8.956 0.00 0.00 +0.100 A ATOM 76 C LIG 1 4.469 1.518 -7.985 0.00 0.00 +0.031 A ATOM 77 C LIG 1 4.219 1.180 -6.652 0.00 0.00 +0.006 A BRANCH 75 78 ATOM 78 N LIG 1 4.840 0.845 -10.295 0.00 0.00 -0.072 NA ATOM 79 N LIG 1 3.810 1.225 -10.885 0.00 0.00 -0.162 NA ATOM 80 N LIG 1 2.873 1.587 -11.428 0.00 0.00 +0.068 NA ENDBRANCH 75 78 ENDBRANCH 71 72 ENDBRANCH 16 71 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 81 ATOM 81 C LIG 1 7.762 0.336 -3.301 0.00 0.00 +0.033 C BRANCH 81 82 ATOM 82 C LIG 1 6.954 1.417 -4.007 0.00 0.00 +0.023 C BRANCH 82 83 ATOM 83 C LIG 1 7.735 2.713 -4.216 0.00 0.00 +0.115 C BRANCH 83 84 ATOM 84 N LIG 1 6.848 3.733 -4.765 0.00 0.00 -0.356 N ATOM 85 H LIG 1 6.503 3.473 -5.686 0.00 0.00 +0.162 HD BRANCH 84 86 ATOM 86 C LIG 1 5.837 4.268 -4.045 0.00 0.00 +0.188 C ATOM 87 N LIG 1 4.644 4.356 -4.518 0.00 0.00 -0.269 NA ATOM 88 H LIG 1 4.063 4.781 -3.785 0.00 0.00 +0.190 HD BRANCH 86 89 ATOM 89 N LIG 1 6.158 4.669 -2.799 0.00 0.00 -0.370 N ATOM 90 H LIG 1 5.448 5.270 -2.380 0.00 0.00 +0.159 HD ATOM 91 H LIG 1 7.065 5.119 -2.769 0.00 0.00 +0.159 HD ENDBRANCH 86 89 ENDBRANCH 84 86 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 11 81 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 92 ATOM 92 C LIG 1 7.336 -5.416 -0.994 0.00 0.00 +0.033 C BRANCH 92 93 ATOM 93 C LIG 1 8.163 -6.170 -2.045 0.00 0.00 +0.023 C BRANCH 93 94 ATOM 94 C LIG 1 7.641 -6.067 -3.476 0.00 0.00 +0.115 C BRANCH 94 95 ATOM 95 N LIG 1 7.810 -4.747 -4.061 0.00 0.00 -0.356 N ATOM 96 H LIG 1 6.999 -4.511 -4.643 0.00 0.00 +0.162 HD BRANCH 95 97 ATOM 97 C LIG 1 8.965 -4.309 -4.616 0.00 0.00 +0.188 C ATOM 98 N LIG 1 10.166 -4.672 -4.389 0.00 0.00 -0.269 NA ATOM 99 H LIG 1 10.194 -5.420 -3.699 0.00 0.00 +0.190 HD BRANCH 97 100 ATOM 100 N LIG 1 8.750 -3.300 -5.493 0.00 0.00 -0.370 N ATOM 101 H LIG 1 8.095 -3.553 -6.230 0.00 0.00 +0.159 HD ATOM 102 H LIG 1 9.648 -3.104 -5.934 0.00 0.00 +0.159 HD ENDBRANCH 97 100 ENDBRANCH 95 97 ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 6 92 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 105 ATOM 103 N LIG 1 5.885 -0.776 1.401 0.00 0.00 -0.302 N ATOM 104 H LIG 1 5.710 -1.728 1.086 0.00 0.00 +0.150 HD ATOM 105 C LIG 1 6.924 -0.710 2.316 0.00 0.00 +0.234 C ATOM 106 O LIG 1 7.239 0.307 2.934 0.00 0.00 -0.274 OA BRANCH 103 107 ATOM 107 C LIG 1 4.671 0.046 1.469 0.00 0.00 +0.159 C BRANCH 107 110 ATOM 108 N LIG 1 2.955 -1.669 1.740 0.00 0.00 -0.302 N ATOM 109 H LIG 1 3.067 -1.697 0.739 0.00 0.00 +0.150 HD ATOM 110 C LIG 1 3.768 -0.763 2.416 0.00 0.00 +0.234 C ATOM 111 O LIG 1 3.925 -0.777 3.632 0.00 0.00 -0.274 OA BRANCH 108 112 ATOM 112 C LIG 1 2.667 -2.947 2.381 0.00 0.00 +0.159 C BRANCH 112 115 ATOM 113 N LIG 1 2.032 -3.785 4.574 0.00 0.00 -0.302 N ATOM 114 H LIG 1 2.620 -4.557 4.308 0.00 0.00 +0.150 HD ATOM 115 C LIG 1 1.792 -2.792 3.645 0.00 0.00 +0.234 C ATOM 116 O LIG 1 0.916 -1.938 3.769 0.00 0.00 -0.274 OA BRANCH 113 117 ATOM 117 C LIG 1 1.142 -4.021 5.709 0.00 0.00 +0.159 C BRANCH 117 120 ATOM 118 N LIG 1 -1.221 -3.691 5.172 0.00 0.00 -0.302 N ATOM 119 H LIG 1 -1.182 -2.987 5.906 0.00 0.00 +0.150 HD ATOM 120 C LIG 1 -0.166 -4.568 5.075 0.00 0.00 +0.234 C ATOM 121 O LIG 1 -0.201 -5.607 4.415 0.00 0.00 -0.274 OA BRANCH 118 122 ATOM 122 C LIG 1 -2.465 -3.813 4.429 0.00 0.00 +0.159 C BRANCH 122 123 ATOM 123 C LIG 1 -3.655 -4.040 5.380 0.00 0.00 +0.231 C ATOM 124 O LIG 1 -3.719 -3.586 6.524 0.00 0.00 -0.274 OA ATOM 125 N LIG 1 -4.714 -4.720 4.851 0.00 0.00 -0.328 N ATOM 126 H LIG 1 -5.452 -4.974 5.496 0.00 0.00 +0.145 HD ATOM 127 H LIG 1 -4.598 -5.298 4.027 0.00 0.00 +0.145 HD ENDBRANCH 122 123 BRANCH 122 128 ATOM 128 C LIG 1 -2.723 -2.565 3.561 0.00 0.00 +0.032 C BRANCH 128 129 ATOM 129 C LIG 1 -2.601 -1.245 4.336 0.00 0.00 +0.004 C BRANCH 129 130 ATOM 130 C LIG 1 -3.139 -0.056 3.545 0.00 0.00 +0.019 C BRANCH 130 131 ATOM 131 C LIG 1 -2.952 1.247 4.325 0.00 0.00 +0.104 C BRANCH 131 133 ATOM 132 C LIG 1 -3.567 3.096 2.796 0.00 0.00 +0.213 C ATOM 133 N LIG 1 -3.850 2.281 3.859 0.00 0.00 -0.315 N ATOM 134 H LIG 1 -4.802 2.261 4.224 0.00 0.00 +0.149 HD ATOM 135 O LIG 1 -2.506 3.097 2.177 0.00 0.00 -0.276 OA BRANCH 132 136 ATOM 136 C LIG 1 -4.700 4.025 2.426 0.00 0.00 +0.096 C BRANCH 136 137 ATOM 137 C LIG 1 -5.313 3.617 1.086 0.00 0.00 +0.010 C BRANCH 137 138 ATOM 138 C LIG 1 -6.407 4.606 0.674 0.00 0.00 +0.018 C BRANCH 138 145 ATOM 139 N LIG 1 -8.934 5.760 -1.361 0.00 0.00 -0.303 N ATOM 140 C LIG 1 -9.464 4.553 -0.888 0.00 0.00 +0.038 A ATOM 141 C LIG 1 -8.436 3.673 -0.495 0.00 0.00 -0.013 A ATOM 142 C LIG 1 -8.712 2.394 -0.019 0.00 0.00 +0.036 A ATOM 143 C LIG 1 -10.053 2.009 0.075 0.00 0.00 +0.117 A ATOM 144 C LIG 1 -11.088 2.880 -0.298 0.00 0.00 +0.031 A ATOM 145 C LIG 1 -7.083 4.351 -0.707 0.00 0.00 +0.033 C ATOM 146 C LIG 1 -6.276 3.504 -1.708 0.00 0.00 +0.022 C ATOM 147 C LIG 1 -10.790 4.158 -0.781 0.00 0.00 +0.025 A ATOM 148 C LIG 1 -7.528 5.719 -1.346 0.00 0.00 +0.021 C ATOM 149 C LIG 1 -6.719 6.694 -1.812 0.00 0.00 +0.020 C BRANCH 143 150 ATOM 150 S LIG 1 -10.449 0.371 0.629 0.00 0.00 +0.110 S ATOM 151 O LIG 1 -9.542 -0.556 -0.011 0.00 0.00 -0.142 OA ATOM 152 O LIG 1 -10.630 0.422 2.062 0.00 0.00 -0.142 OA BRANCH 150 153 ATOM 153 O LIG 1 -11.894 0.044 -0.015 0.00 0.00 -0.250 OA ATOM 154 H LIG 1 -11.940 -0.925 -0.151 0.00 0.00 +0.245 HD ENDBRANCH 150 153 ENDBRANCH 143 150 BRANCH 139 156 ATOM 155 C LIG 1 -9.932 6.477 -3.485 0.00 0.00 +0.024 C ATOM 156 C LIG 1 -9.791 6.757 -1.996 0.00 0.00 +0.107 C ENDBRANCH 139 156 BRANCH 149 157 ATOM 157 C LIG 1 -5.268 6.719 -1.786 0.00 0.00 +0.003 C ATOM 158 C LIG 1 -4.539 7.612 -2.473 0.00 0.00 +0.022 C BRANCH 158 159 ATOM 159 C LIG 1 -3.052 7.650 -2.481 0.00 0.00 +0.029 C ATOM 160 C LIG 1 -2.117 6.866 -1.501 0.00 0.00 +0.032 C ATOM 161 C LIG 1 -2.206 5.349 -1.706 0.00 0.00 +0.022 C ATOM 162 C LIG 1 -2.341 7.280 -0.043 0.00 0.00 +0.022 C ATOM 163 C LIG 1 -0.754 7.333 -1.966 0.00 0.00 -0.011 A ATOM 164 C LIG 1 -0.910 8.187 -3.054 0.00 0.00 +0.046 A ATOM 165 C LIG 1 0.176 8.716 -3.729 0.00 0.00 +0.028 A ATOM 166 C LIG 1 1.458 8.401 -3.260 0.00 0.00 +0.031 A ATOM 167 C LIG 1 1.615 7.556 -2.143 0.00 0.00 +0.117 A ATOM 168 C LIG 1 0.508 7.011 -1.488 0.00 0.00 +0.036 A ATOM 169 N LIG 1 -2.350 8.367 -3.318 0.00 0.00 -0.343 N BRANCH 167 170 ATOM 170 S LIG 1 3.253 7.235 -1.529 0.00 0.00 +0.110 S ATOM 171 O LIG 1 3.704 6.008 -2.149 0.00 0.00 -0.142 OA ATOM 172 O LIG 1 3.999 8.470 -1.625 0.00 0.00 -0.142 OA BRANCH 170 173 ATOM 173 O LIG 1 3.060 6.963 0.046 0.00 0.00 -0.250 OA ATOM 174 H LIG 1 3.773 7.431 0.538 0.00 0.00 +0.245 HD ENDBRANCH 170 173 ENDBRANCH 167 170 BRANCH 169 175 ATOM 175 C LIG 1 -2.791 9.283 -4.393 0.00 0.00 +0.119 C ATOM 176 C LIG 1 -2.980 8.512 -5.683 0.00 0.00 +0.027 C ENDBRANCH 169 175 ENDBRANCH 158 159 ENDBRANCH 149 157 ENDBRANCH 138 145 ENDBRANCH 137 138 ENDBRANCH 136 137 ENDBRANCH 132 136 ENDBRANCH 131 133 ENDBRANCH 130 131 ENDBRANCH 129 130 ENDBRANCH 128 129 ENDBRANCH 122 128 ENDBRANCH 118 122 ENDBRANCH 117 120 BRANCH 117 177 ATOM 177 C LIG 1 1.823 -5.033 6.642 0.00 0.00 +0.033 C BRANCH 177 178 ATOM 178 C LIG 1 1.026 -5.398 7.893 0.00 0.00 +0.023 C BRANCH 178 179 ATOM 179 C LIG 1 0.908 -4.250 8.904 0.00 0.00 +0.115 C BRANCH 179 180 ATOM 180 N LIG 1 -0.410 -4.251 9.527 0.00 0.00 -0.356 N ATOM 181 H LIG 1 -0.568 -5.129 10.024 0.00 0.00 +0.162 HD BRANCH 180 182 ATOM 182 C LIG 1 -1.510 -3.986 8.796 0.00 0.00 +0.188 C ATOM 183 N LIG 1 -2.497 -4.802 8.771 0.00 0.00 -0.269 NA ATOM 184 H LIG 1 -3.203 -4.438 8.116 0.00 0.00 +0.190 HD BRANCH 182 185 ATOM 185 N LIG 1 -1.487 -2.825 8.110 0.00 0.00 -0.370 N ATOM 186 H LIG 1 -1.112 -2.074 8.678 0.00 0.00 +0.159 HD ATOM 187 H LIG 1 -2.416 -2.587 7.759 0.00 0.00 +0.159 HD ENDBRANCH 182 185 ENDBRANCH 180 182 ENDBRANCH 179 180 ENDBRANCH 178 179 ENDBRANCH 177 178 ENDBRANCH 117 177 ENDBRANCH 113 117 ENDBRANCH 112 115 BRANCH 112 188 ATOM 188 C LIG 1 1.988 -3.907 1.384 0.00 0.00 +0.033 C BRANCH 188 189 ATOM 189 C LIG 1 2.382 -5.371 1.617 0.00 0.00 +0.023 C BRANCH 189 190 ATOM 190 C LIG 1 1.716 -6.341 0.640 0.00 0.00 +0.115 C BRANCH 190 191 ATOM 191 N LIG 1 2.200 -6.128 -0.728 0.00 0.00 -0.356 N ATOM 192 H LIG 1 3.201 -5.956 -0.744 0.00 0.00 +0.162 HD BRANCH 191 193 ATOM 193 C LIG 1 1.907 -7.074 -1.663 0.00 0.00 +0.188 C ATOM 194 N LIG 1 1.025 -7.989 -1.517 0.00 0.00 -0.269 NA ATOM 195 H LIG 1 1.002 -8.594 -2.339 0.00 0.00 +0.190 HD BRANCH 193 196 ATOM 196 N LIG 1 2.669 -6.937 -2.766 0.00 0.00 -0.370 N ATOM 197 H LIG 1 2.413 -7.578 -3.510 0.00 0.00 +0.159 HD ATOM 198 H LIG 1 2.573 -6.001 -3.172 0.00 0.00 +0.159 HD ENDBRANCH 193 196 ENDBRANCH 191 193 ENDBRANCH 190 191 ENDBRANCH 189 190 ENDBRANCH 188 189 ENDBRANCH 112 188 ENDBRANCH 108 112 ENDBRANCH 107 110 BRANCH 107 199 ATOM 199 C LIG 1 4.829 1.494 1.915 0.00 0.00 +0.033 C BRANCH 199 200 ATOM 200 C LIG 1 5.652 2.316 0.911 0.00 0.00 +0.023 C BRANCH 200 201 ATOM 201 C LIG 1 6.317 3.522 1.572 0.00 0.00 +0.115 C BRANCH 201 202 ATOM 202 N LIG 1 7.446 3.075 2.367 0.00 0.00 -0.356 N ATOM 203 H LIG 1 7.380 2.108 2.685 0.00 0.00 +0.162 HD BRANCH 202 204 ATOM 204 C LIG 1 8.171 3.923 3.122 0.00 0.00 +0.188 C ATOM 205 N LIG 1 8.140 5.205 3.058 0.00 0.00 -0.269 NA ATOM 206 H LIG 1 8.832 5.530 3.742 0.00 0.00 +0.190 HD BRANCH 204 207 ATOM 207 N LIG 1 9.029 3.284 3.944 0.00 0.00 -0.370 N ATOM 208 H LIG 1 9.683 2.752 3.376 0.00 0.00 +0.159 HD ATOM 209 H LIG 1 8.526 2.551 4.439 0.00 0.00 +0.159 HD ENDBRANCH 204 207 ENDBRANCH 202 204 ENDBRANCH 201 202 ENDBRANCH 200 201 ENDBRANCH 199 200 ENDBRANCH 107 199 ENDBRANCH 103 107 ENDBRANCH 1 105 BRANCH 1 210 ATOM 210 C LIG 1 6.790 -2.945 3.570 0.00 0.00 +0.033 C BRANCH 210 211 ATOM 211 C LIG 1 6.529 -2.332 4.952 0.00 0.00 +0.023 C BRANCH 211 212 ATOM 212 C LIG 1 7.664 -2.557 5.951 0.00 0.00 +0.115 C BRANCH 212 213 ATOM 213 N LIG 1 7.382 -1.884 7.211 0.00 0.00 -0.356 N ATOM 214 H LIG 1 7.321 -0.875 7.107 0.00 0.00 +0.162 HD BRANCH 213 215 ATOM 215 C LIG 1 6.465 -2.360 8.087 0.00 0.00 +0.188 C ATOM 216 N LIG 1 5.908 -3.513 8.026 0.00 0.00 -0.269 NA ATOM 217 H LIG 1 5.256 -3.615 8.805 0.00 0.00 +0.190 HD BRANCH 215 218 ATOM 218 N LIG 1 6.214 -1.468 9.066 0.00 0.00 -0.370 N ATOM 219 H LIG 1 7.048 -0.982 9.377 0.00 0.00 +0.159 HD ATOM 220 H LIG 1 5.704 -1.834 9.860 0.00 0.00 +0.159 HD ENDBRANCH 215 218 ENDBRANCH 213 215 ENDBRANCH 212 213 ENDBRANCH 211 212 ENDBRANCH 210 211 ENDBRANCH 1 210 TORSDOF 87