REMARK Name = BDB045888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.497 -0.537 2.451 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 6.782 0.537 0.268 0.00 0.00 -0.302 N ATOM 3 H LIG 1 5.854 0.154 0.132 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 7.163 0.572 1.599 0.00 0.00 +0.234 C ATOM 5 O LIG 1 8.043 1.318 2.011 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 7.225 1.568 -0.688 0.00 0.00 +0.159 C BRANCH 6 9 ATOM 7 N LIG 1 6.574 3.947 -1.185 0.00 0.00 -0.302 N ATOM 8 H LIG 1 7.515 4.057 -1.540 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 6.372 2.828 -0.396 0.00 0.00 +0.234 C ATOM 10 O LIG 1 5.491 2.813 0.462 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 5.826 5.201 -0.896 0.00 0.00 +0.159 C BRANCH 11 14 ATOM 12 N LIG 1 3.933 3.885 -1.689 0.00 0.00 -0.302 N ATOM 13 H LIG 1 4.696 3.551 -2.272 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 4.294 4.907 -0.848 0.00 0.00 +0.234 C ATOM 15 O LIG 1 3.502 5.488 -0.106 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 2.743 3.028 -1.592 0.00 0.00 +0.159 C BRANCH 16 19 ATOM 17 N LIG 1 2.407 3.267 0.868 0.00 0.00 -0.302 N ATOM 18 H LIG 1 2.612 4.247 0.654 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 2.638 2.365 -0.165 0.00 0.00 +0.234 C ATOM 20 O LIG 1 2.660 1.146 0.027 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 2.493 2.885 2.281 0.00 0.00 +0.159 C BRANCH 21 22 ATOM 22 C LIG 1 3.943 2.936 2.782 0.00 0.00 +0.231 C ATOM 23 O LIG 1 4.526 1.927 3.179 0.00 0.00 -0.274 OA ATOM 24 N LIG 1 4.539 4.168 2.801 0.00 0.00 -0.328 N ATOM 25 H LIG 1 5.540 4.143 2.950 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 4.277 4.833 2.084 0.00 0.00 +0.145 HD ENDBRANCH 21 22 BRANCH 21 27 ATOM 27 C LIG 1 1.598 3.769 3.164 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 1.161 3.016 4.428 0.00 0.00 +0.004 C BRANCH 28 29 ATOM 29 C LIG 1 0.754 3.893 5.616 0.00 0.00 +0.019 C BRANCH 29 30 ATOM 30 C LIG 1 -0.055 5.146 5.314 0.00 0.00 +0.104 C BRANCH 30 32 ATOM 31 C LIG 1 -2.307 5.818 4.668 0.00 0.00 +0.244 C ATOM 32 N LIG 1 -1.287 4.891 4.591 0.00 0.00 -0.311 N ATOM 33 H LIG 1 -1.210 4.309 3.772 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 -2.347 6.698 5.522 0.00 0.00 -0.270 OA BRANCH 31 38 ATOM 35 C LIG 1 -5.312 6.024 1.542 0.00 0.00 -0.025 A ATOM 36 C LIG 1 -4.479 4.887 1.644 0.00 0.00 +0.063 A ATOM 37 C LIG 1 -3.513 4.776 2.670 0.00 0.00 +0.028 A ATOM 38 C LIG 1 -3.367 5.792 3.613 0.00 0.00 +0.037 A ATOM 39 C LIG 1 -4.224 6.897 3.550 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -5.175 7.015 2.533 0.00 0.00 +0.006 A BRANCH 35 47 ATOM 41 C LIG 1 -4.568 7.865 -3.314 0.00 0.00 +0.033 A ATOM 42 C LIG 1 -5.800 7.195 -3.278 0.00 0.00 +0.069 A ATOM 43 C LIG 1 -6.338 6.692 -2.085 0.00 0.00 +0.134 A ATOM 44 O LIG 1 -7.585 6.123 -2.198 0.00 0.00 -0.459 OA ATOM 45 C LIG 1 -8.210 5.616 -1.070 0.00 0.00 +0.115 C ATOM 46 C LIG 1 -7.340 5.199 0.092 0.00 0.00 +0.090 C ATOM 47 C LIG 1 -6.307 6.320 0.406 0.00 0.00 +0.067 C ATOM 48 C LIG 1 -8.177 4.810 1.292 0.00 0.00 -0.013 C ATOM 49 C LIG 1 -9.513 4.663 1.280 0.00 0.00 +0.022 C ATOM 50 C LIG 1 -10.313 4.913 0.038 0.00 0.00 +0.040 C ATOM 51 N LIG 1 -11.589 4.665 -0.031 0.00 0.00 -0.377 N ATOM 52 C LIG 1 -12.373 4.812 -1.300 0.00 0.00 +0.142 C ATOM 53 C LIG 1 -12.379 4.182 1.145 0.00 0.00 +0.142 C ATOM 54 C LIG 1 -9.544 5.479 -1.109 0.00 0.00 +0.067 C ATOM 55 C LIG 1 -5.659 6.827 -0.874 0.00 0.00 +0.003 A ATOM 56 C LIG 1 -4.441 7.516 -0.894 0.00 0.00 +0.009 A ATOM 57 C LIG 1 -3.909 8.021 -2.090 0.00 0.00 +0.023 A BRANCH 41 59 ATOM 58 C LIG 1 -2.975 9.333 -4.481 0.00 0.00 +0.129 C ATOM 59 N LIG 1 -4.083 8.379 -4.527 0.00 0.00 -0.336 N ATOM 60 C LIG 1 -3.976 7.389 -5.603 0.00 0.00 +0.129 C ENDBRANCH 41 59 ENDBRANCH 35 47 BRANCH 36 61 ATOM 61 C LIG 1 -4.539 3.785 0.661 0.00 0.00 +0.337 C ATOM 62 O LIG 1 -4.484 3.938 -0.543 0.00 0.00 -0.245 OA BRANCH 61 63 ATOM 63 O LIG 1 -4.783 2.595 1.238 0.00 0.00 -0.477 OA ATOM 64 H LIG 1 -4.796 2.540 2.216 0.00 0.00 +0.295 HD ENDBRANCH 61 63 ENDBRANCH 36 61 ENDBRANCH 31 38 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 17 21 ENDBRANCH 16 19 BRANCH 16 65 ATOM 65 C LIG 1 2.941 1.996 -2.720 0.00 0.00 +0.033 C BRANCH 65 66 ATOM 66 C LIG 1 1.837 0.985 -3.015 0.00 0.00 +0.023 C BRANCH 66 67 ATOM 67 C LIG 1 2.279 0.059 -4.163 0.00 0.00 +0.115 C BRANCH 67 68 ATOM 68 N LIG 1 2.188 -1.345 -3.777 0.00 0.00 -0.356 N ATOM 69 H LIG 1 2.348 -1.499 -2.792 0.00 0.00 +0.162 HD BRANCH 68 70 ATOM 70 C LIG 1 2.815 -2.288 -4.522 0.00 0.00 +0.188 C ATOM 71 N LIG 1 3.367 -2.095 -5.659 0.00 0.00 -0.269 NA ATOM 72 H LIG 1 3.782 -2.970 -5.993 0.00 0.00 +0.190 HD BRANCH 70 73 ATOM 73 N LIG 1 2.785 -3.478 -3.895 0.00 0.00 -0.370 N ATOM 74 H LIG 1 3.067 -4.262 -4.479 0.00 0.00 +0.159 HD ATOM 75 H LIG 1 1.847 -3.687 -3.577 0.00 0.00 +0.159 HD ENDBRANCH 70 73 ENDBRANCH 68 70 ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 16 65 ENDBRANCH 12 16 ENDBRANCH 11 14 BRANCH 11 76 ATOM 76 C LIG 1 6.079 6.243 -1.994 0.00 0.00 +0.033 C BRANCH 76 77 ATOM 77 C LIG 1 7.481 6.871 -1.975 0.00 0.00 +0.023 C BRANCH 77 78 ATOM 78 C LIG 1 7.586 8.169 -1.171 0.00 0.00 +0.115 C BRANCH 78 79 ATOM 79 N LIG 1 7.537 7.930 0.256 0.00 0.00 -0.356 N ATOM 80 H LIG 1 8.363 7.486 0.635 0.00 0.00 +0.162 HD BRANCH 79 81 ATOM 81 C LIG 1 6.436 7.902 1.035 0.00 0.00 +0.188 C ATOM 82 N LIG 1 6.396 7.354 2.196 0.00 0.00 -0.269 NA ATOM 83 H LIG 1 7.327 7.006 2.435 0.00 0.00 +0.190 HD BRANCH 81 84 ATOM 84 N LIG 1 5.316 8.441 0.528 0.00 0.00 -0.370 N ATOM 85 H LIG 1 5.461 9.396 0.220 0.00 0.00 +0.159 HD ATOM 86 H LIG 1 4.582 8.425 1.235 0.00 0.00 +0.159 HD ENDBRANCH 81 84 ENDBRANCH 79 81 ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 11 76 ENDBRANCH 7 11 ENDBRANCH 6 9 BRANCH 6 87 ATOM 87 C LIG 1 7.039 0.965 -2.094 0.00 0.00 +0.033 C BRANCH 87 88 ATOM 88 C LIG 1 7.239 1.909 -3.272 0.00 0.00 +0.023 C BRANCH 88 89 ATOM 89 C LIG 1 7.139 1.173 -4.611 0.00 0.00 +0.115 C BRANCH 89 90 ATOM 90 N LIG 1 6.941 2.143 -5.679 0.00 0.00 -0.356 N ATOM 91 H LIG 1 7.685 2.841 -5.706 0.00 0.00 +0.162 HD BRANCH 90 92 ATOM 92 C LIG 1 5.763 2.768 -5.899 0.00 0.00 +0.188 C ATOM 93 N LIG 1 5.728 4.042 -6.047 0.00 0.00 -0.269 NA ATOM 94 H LIG 1 4.766 4.341 -6.207 0.00 0.00 +0.190 HD BRANCH 92 95 ATOM 95 N LIG 1 4.680 1.974 -5.952 0.00 0.00 -0.370 N ATOM 96 H LIG 1 3.896 2.360 -6.466 0.00 0.00 +0.159 HD ATOM 97 H LIG 1 4.893 1.045 -6.301 0.00 0.00 +0.159 HD ENDBRANCH 92 95 ENDBRANCH 90 92 ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 6 87 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 98 ATOM 98 N LIG 1 5.049 -0.688 2.141 0.00 0.00 -0.302 N ATOM 99 H LIG 1 4.574 0.209 2.026 0.00 0.00 +0.150 HD ATOM 100 C LIG 1 4.320 -1.542 2.955 0.00 0.00 +0.234 C ATOM 101 O LIG 1 4.863 -2.208 3.843 0.00 0.00 -0.274 OA BRANCH 100 102 ATOM 102 C LIG 1 2.855 -1.861 2.573 0.00 0.00 +0.159 C BRANCH 102 103 ATOM 103 N LIG 1 1.926 -0.805 2.141 0.00 0.00 -0.302 N ATOM 104 H LIG 1 2.179 -0.252 1.320 0.00 0.00 +0.150 HD ATOM 105 C LIG 1 0.578 -1.009 2.450 0.00 0.00 +0.234 C ATOM 106 O LIG 1 0.240 -1.738 3.388 0.00 0.00 -0.274 OA BRANCH 105 107 ATOM 107 C LIG 1 -0.475 -0.420 1.475 0.00 0.00 +0.159 C BRANCH 107 108 ATOM 108 N LIG 1 -1.730 -1.167 1.614 0.00 0.00 -0.302 N ATOM 109 H LIG 1 -1.774 -2.069 1.161 0.00 0.00 +0.150 HD ATOM 110 C LIG 1 -2.667 -0.980 2.620 0.00 0.00 +0.234 C ATOM 111 O LIG 1 -2.613 -0.063 3.438 0.00 0.00 -0.274 OA BRANCH 110 112 ATOM 112 C LIG 1 -3.740 -2.105 2.702 0.00 0.00 +0.163 C BRANCH 112 113 ATOM 113 N LIG 1 -4.046 -2.534 1.326 0.00 0.00 -0.304 N ATOM 114 H LIG 1 -4.054 -3.529 1.116 0.00 0.00 +0.149 HD ATOM 115 C LIG 1 -4.769 -1.721 0.477 0.00 0.00 +0.214 C ATOM 116 O LIG 1 -5.246 -0.642 0.804 0.00 0.00 -0.276 OA BRANCH 115 117 ATOM 117 C LIG 1 -4.813 -2.241 -0.947 0.00 0.00 +0.096 C BRANCH 117 118 ATOM 118 C LIG 1 -3.410 -2.153 -1.553 0.00 0.00 +0.009 C BRANCH 118 119 ATOM 119 C LIG 1 -3.282 -2.862 -2.899 0.00 0.00 +0.002 C BRANCH 119 120 ATOM 120 C LIG 1 -1.799 -3.022 -3.257 0.00 0.00 +0.019 C BRANCH 120 121 ATOM 121 C LIG 1 -1.533 -3.997 -4.395 0.00 0.00 +0.104 C BRANCH 121 122 ATOM 122 N LIG 1 -2.166 -5.298 -4.263 0.00 0.00 -0.315 N ATOM 123 H LIG 1 -2.818 -5.511 -5.011 0.00 0.00 +0.149 HD ATOM 124 C LIG 1 -1.932 -6.436 -3.569 0.00 0.00 +0.220 C ATOM 125 O LIG 1 -2.647 -7.386 -3.912 0.00 0.00 -0.275 OA BRANCH 124 126 ATOM 126 C LIG 1 -0.994 -6.574 -2.342 0.00 0.00 +0.053 C ATOM 127 C LIG 1 -1.569 -5.745 -1.149 0.00 0.00 +0.020 C ATOM 128 C LIG 1 -2.098 -6.566 0.019 0.00 0.00 +0.045 C ATOM 129 C LIG 1 -3.010 -7.666 -0.507 0.00 0.00 +0.174 C ATOM 130 C LIG 1 -2.186 -8.684 -1.296 0.00 0.00 +0.045 C ATOM 131 C LIG 1 -0.929 -8.091 -1.953 0.00 0.00 +0.020 C BRANCH 129 132 ATOM 132 O LIG 1 -3.628 -8.329 0.604 0.00 0.00 -0.486 OA BRANCH 132 133 ATOM 133 C LIG 1 -4.992 -8.232 0.546 0.00 0.00 +0.157 A ATOM 134 C LIG 1 -5.661 -7.039 0.828 0.00 0.00 +0.183 A ATOM 135 F LIG 1 -4.960 -5.936 1.156 0.00 0.00 -0.200 F ATOM 136 C LIG 1 -7.051 -6.992 0.765 0.00 0.00 +0.080 A ATOM 137 CL LIG 1 -7.886 -5.519 1.092 0.00 0.00 -0.080 Cl ATOM 138 C LIG 1 -7.778 -8.137 0.435 0.00 0.00 +0.023 A ATOM 139 C LIG 1 -7.106 -9.335 0.170 0.00 0.00 +0.005 A ATOM 140 C LIG 1 -5.714 -9.385 0.236 0.00 0.00 +0.049 A ENDBRANCH 132 133 ENDBRANCH 129 132 BRANCH 126 141 ATOM 141 C LIG 1 0.448 -6.076 -2.598 0.00 0.00 +0.071 C BRANCH 141 142 ATOM 142 C LIG 1 1.203 -6.651 -3.768 0.00 0.00 +0.044 A ATOM 143 N LIG 1 1.194 -5.922 -4.911 0.00 0.00 -0.237 NA ATOM 144 C LIG 1 1.891 -6.358 -5.988 0.00 0.00 +0.125 A ATOM 145 C LIG 1 2.626 -7.535 -5.931 0.00 0.00 +0.044 A ATOM 146 C LIG 1 2.651 -8.270 -4.749 0.00 0.00 +0.005 A ATOM 147 C LIG 1 1.934 -7.822 -3.647 0.00 0.00 +0.023 A BRANCH 144 148 ATOM 148 N LIG 1 1.801 -5.530 -7.095 0.00 0.00 -0.279 N ATOM 149 H LIG 1 1.177 -4.754 -6.913 0.00 0.00 +0.155 HD BRANCH 148 150 ATOM 150 C LIG 1 2.498 -5.540 -8.248 0.00 0.00 +0.163 A ATOM 151 S LIG 1 2.168 -4.311 -9.425 0.00 0.00 -0.061 S ATOM 152 C LIG 1 3.369 -4.965 -10.451 0.00 0.00 +0.068 A ATOM 153 C LIG 1 3.956 -6.047 -9.842 0.00 0.00 +0.120 A ATOM 154 N LIG 1 3.445 -6.378 -8.599 0.00 0.00 -0.233 NA ENDBRANCH 148 150 ENDBRANCH 144 148 ENDBRANCH 141 142 ENDBRANCH 126 141 ENDBRANCH 124 126 ENDBRANCH 121 122 ENDBRANCH 120 121 ENDBRANCH 119 120 ENDBRANCH 118 119 ENDBRANCH 117 118 ENDBRANCH 115 117 ENDBRANCH 112 113 BRANCH 112 155 ATOM 155 C LIG 1 -3.200 -3.307 3.491 0.00 0.00 +0.067 C BRANCH 155 156 ATOM 156 C LIG 1 -3.162 -3.146 4.990 0.00 0.00 -0.045 A ATOM 157 C LIG 1 -4.348 -3.140 5.739 0.00 0.00 +0.006 A ATOM 158 C LIG 1 -4.299 -3.084 7.135 0.00 0.00 +0.031 A ATOM 159 C LIG 1 -3.072 -3.022 7.802 0.00 0.00 +0.100 A ATOM 160 C LIG 1 -1.896 -3.021 7.058 0.00 0.00 +0.031 A ATOM 161 C LIG 1 -1.938 -3.072 5.664 0.00 0.00 +0.006 A BRANCH 159 162 ATOM 162 N LIG 1 -3.012 -3.044 9.204 0.00 0.00 -0.072 NA ATOM 163 N LIG 1 -3.264 -1.936 9.713 0.00 0.00 -0.162 NA ATOM 164 N LIG 1 -3.499 -0.937 10.210 0.00 0.00 +0.068 NA ENDBRANCH 159 162 ENDBRANCH 155 156 ENDBRANCH 112 155 ENDBRANCH 110 112 ENDBRANCH 107 108 BRANCH 107 165 ATOM 165 C LIG 1 -0.652 1.098 1.521 0.00 0.00 +0.033 C BRANCH 165 166 ATOM 166 C LIG 1 -1.565 1.666 0.421 0.00 0.00 +0.023 C BRANCH 166 167 ATOM 167 C LIG 1 -1.035 1.366 -0.975 0.00 0.00 +0.115 C BRANCH 167 168 ATOM 168 N LIG 1 -1.620 2.233 -1.991 0.00 0.00 -0.356 N ATOM 169 H LIG 1 -0.886 2.522 -2.631 0.00 0.00 +0.162 HD BRANCH 168 170 ATOM 170 C LIG 1 -2.607 1.746 -2.779 0.00 0.00 +0.188 C ATOM 171 N LIG 1 -2.376 1.462 -4.007 0.00 0.00 -0.269 NA ATOM 172 H LIG 1 -3.240 1.105 -4.421 0.00 0.00 +0.190 HD BRANCH 170 173 ATOM 173 N LIG 1 -3.798 1.629 -2.178 0.00 0.00 -0.370 N ATOM 174 H LIG 1 -3.921 2.337 -1.445 0.00 0.00 +0.159 HD ATOM 175 H LIG 1 -4.593 1.668 -2.798 0.00 0.00 +0.159 HD ENDBRANCH 170 173 ENDBRANCH 168 170 ENDBRANCH 167 168 ENDBRANCH 166 167 ENDBRANCH 165 166 ENDBRANCH 107 165 ENDBRANCH 105 107 ENDBRANCH 102 103 BRANCH 102 176 ATOM 176 C LIG 1 2.843 -2.963 1.487 0.00 0.00 +0.033 C BRANCH 176 177 ATOM 177 C LIG 1 3.334 -4.325 1.992 0.00 0.00 +0.023 C BRANCH 177 178 ATOM 178 C LIG 1 2.946 -5.443 1.024 0.00 0.00 +0.115 C BRANCH 178 179 ATOM 179 N LIG 1 3.394 -6.722 1.550 0.00 0.00 -0.356 N ATOM 180 H LIG 1 4.395 -6.722 1.734 0.00 0.00 +0.162 HD BRANCH 179 181 ATOM 181 C LIG 1 2.928 -7.903 1.090 0.00 0.00 +0.188 C ATOM 182 N LIG 1 3.638 -8.956 0.917 0.00 0.00 -0.269 NA ATOM 183 H LIG 1 4.609 -8.762 1.170 0.00 0.00 +0.190 HD BRANCH 181 184 ATOM 184 N LIG 1 1.602 -7.968 0.860 0.00 0.00 -0.370 N ATOM 185 H LIG 1 1.365 -8.950 0.716 0.00 0.00 +0.159 HD ATOM 186 H LIG 1 1.083 -7.610 1.655 0.00 0.00 +0.159 HD ENDBRANCH 181 184 ENDBRANCH 179 181 ENDBRANCH 178 179 ENDBRANCH 177 178 ENDBRANCH 176 177 ENDBRANCH 102 176 ENDBRANCH 100 102 ENDBRANCH 1 98 BRANCH 1 187 ATOM 187 C LIG 1 7.264 -1.856 2.159 0.00 0.00 +0.033 C BRANCH 187 188 ATOM 188 C LIG 1 8.424 -2.099 3.141 0.00 0.00 +0.023 C BRANCH 188 189 ATOM 189 C LIG 1 8.292 -3.424 3.895 0.00 0.00 +0.115 C BRANCH 189 190 ATOM 190 N LIG 1 7.160 -3.391 4.801 0.00 0.00 -0.356 N ATOM 191 H LIG 1 6.333 -2.901 4.458 0.00 0.00 +0.162 HD BRANCH 190 192 ATOM 192 C LIG 1 7.269 -3.535 6.139 0.00 0.00 +0.188 C ATOM 193 N LIG 1 8.337 -3.863 6.770 0.00 0.00 -0.269 NA ATOM 194 H LIG 1 8.121 -3.848 7.770 0.00 0.00 +0.190 HD BRANCH 192 195 ATOM 195 N LIG 1 6.107 -3.322 6.781 0.00 0.00 -0.370 N ATOM 196 H LIG 1 5.917 -4.038 7.473 0.00 0.00 +0.159 HD ATOM 197 H LIG 1 5.306 -3.233 6.163 0.00 0.00 +0.159 HD ENDBRANCH 192 195 ENDBRANCH 190 192 ENDBRANCH 189 190 ENDBRANCH 188 189 ENDBRANCH 187 188 ENDBRANCH 1 187 TORSDOF 78