REMARK Name = BDB060272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.652 -2.674 4.017 0.00 0.00 +0.200 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 4.725 -3.994 3.247 0.00 0.00 +0.234 C ATOM 3 N LIG 1 5.802 -3.846 4.093 0.00 0.00 -0.305 N ATOM 4 H LIG 1 6.254 -4.693 4.429 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 4.476 -3.170 2.366 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.779 -5.207 3.505 0.00 0.00 +0.159 C BRANCH 6 8 ATOM 7 C LIG 1 4.565 -6.591 1.609 0.00 0.00 +0.234 C ATOM 8 N LIG 1 3.537 -5.950 2.281 0.00 0.00 -0.302 N ATOM 9 H LIG 1 2.634 -6.396 2.180 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 5.732 -6.532 1.977 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 4.094 -7.447 0.411 0.00 0.00 +0.159 C BRANCH 11 13 ATOM 12 C LIG 1 1.760 -8.188 -0.110 0.00 0.00 +0.234 C ATOM 13 N LIG 1 2.704 -7.190 0.006 0.00 0.00 -0.302 N ATOM 14 H LIG 1 2.482 -6.255 -0.330 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 1.929 -9.314 0.362 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 0.409 -7.747 -0.722 0.00 0.00 +0.159 C BRANCH 16 18 ATOM 17 C LIG 1 0.091 -5.346 -1.566 0.00 0.00 +0.234 C ATOM 18 N LIG 1 0.581 -6.609 -1.625 0.00 0.00 -0.302 N ATOM 19 H LIG 1 1.354 -6.671 -2.281 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 0.582 -4.527 -2.354 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 -0.955 -4.907 -0.528 0.00 0.00 +0.159 C BRANCH 21 23 ATOM 22 C LIG 1 -1.053 -2.666 0.651 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -0.545 -3.522 -0.298 0.00 0.00 -0.302 N ATOM 24 H LIG 1 -0.089 -3.089 -1.092 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -1.546 -3.050 1.707 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 -0.816 -1.185 0.268 0.00 0.00 +0.159 C BRANCH 26 28 ATOM 27 C LIG 1 -2.285 -1.064 -1.752 0.00 0.00 +0.234 C ATOM 28 N LIG 1 -1.037 -1.048 -1.190 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -0.215 -1.196 -1.768 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -3.300 -0.975 -1.054 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 -2.410 -1.294 -3.285 0.00 0.00 +0.159 C BRANCH 31 33 ATOM 32 C LIG 1 -4.085 0.513 -3.582 0.00 0.00 +0.234 C ATOM 33 N LIG 1 -3.755 -0.836 -3.660 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -4.486 -1.467 -3.353 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 -3.252 1.420 -3.587 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 -5.591 0.810 -3.388 0.00 0.00 +0.162 C BRANCH 36 37 ATOM 37 N LIG 1 -6.362 0.248 -4.495 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -6.280 -0.749 -4.680 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -7.025 0.895 -5.498 0.00 0.00 +0.234 C ATOM 40 O LIG 1 -7.482 0.200 -6.410 0.00 0.00 -0.274 OA BRANCH 39 41 ATOM 41 C LIG 1 -7.114 2.435 -5.559 0.00 0.00 +0.161 C BRANCH 41 42 ATOM 42 N LIG 1 -7.730 2.990 -4.343 0.00 0.00 -0.288 N ATOM 43 H LIG 1 -7.646 2.463 -3.495 0.00 0.00 +0.151 HD ATOM 44 C LIG 1 -7.845 4.340 -4.163 0.00 0.00 +0.303 C ATOM 45 N LIG 1 -8.369 4.738 -2.965 0.00 0.00 -0.274 N ATOM 46 C LIG 1 -9.161 3.984 -1.996 0.00 0.00 +0.163 C ATOM 47 C LIG 1 -8.983 4.782 -0.712 0.00 0.00 +0.033 C ATOM 48 C LIG 1 -8.912 6.225 -1.198 0.00 0.00 +0.021 C ATOM 49 C LIG 1 -8.264 6.131 -2.575 0.00 0.00 +0.110 C ATOM 50 O LIG 1 -7.483 5.149 -5.010 0.00 0.00 -0.253 OA BRANCH 46 51 ATOM 51 C LIG 1 -10.623 3.960 -2.500 0.00 0.00 +0.231 C ATOM 52 O LIG 1 -11.567 4.474 -1.911 0.00 0.00 -0.274 OA ATOM 53 N LIG 1 -10.832 3.239 -3.655 0.00 0.00 -0.328 N ATOM 54 H LIG 1 -10.827 3.821 -4.492 0.00 0.00 +0.145 HD ATOM 55 H LIG 1 -10.189 2.465 -3.810 0.00 0.00 +0.145 HD ENDBRANCH 46 51 ENDBRANCH 41 42 BRANCH 41 56 ATOM 56 C LIG 1 -5.718 3.022 -5.898 0.00 0.00 +0.034 C BRANCH 56 57 ATOM 57 C LIG 1 -5.709 3.787 -7.242 0.00 0.00 -0.015 C ATOM 58 C LIG 1 -4.426 4.608 -7.383 0.00 0.00 +0.007 C ATOM 59 C LIG 1 -5.856 2.844 -8.437 0.00 0.00 +0.007 C ENDBRANCH 56 57 ENDBRANCH 41 56 ENDBRANCH 39 41 ENDBRANCH 36 37 BRANCH 36 60 ATOM 60 C LIG 1 -6.112 0.333 -1.990 0.00 0.00 +0.015 C ATOM 61 C LIG 1 -5.846 1.423 -0.950 0.00 0.00 +0.010 C BRANCH 60 63 ATOM 62 C LIG 1 -8.095 -0.603 -0.640 0.00 0.00 +0.004 C ATOM 63 C LIG 1 -7.590 -0.124 -1.996 0.00 0.00 +0.002 C ENDBRANCH 60 63 ENDBRANCH 36 60 ENDBRANCH 32 36 ENDBRANCH 31 33 BRANCH 31 64 ATOM 64 C LIG 1 -1.276 -0.844 -4.222 0.00 0.00 +0.034 C BRANCH 64 65 ATOM 65 C LIG 1 -1.230 -1.642 -5.553 0.00 0.00 -0.015 C ATOM 66 C LIG 1 -2.268 -1.154 -6.567 0.00 0.00 +0.007 C ATOM 67 C LIG 1 0.168 -1.565 -6.180 0.00 0.00 +0.007 C ENDBRANCH 64 65 ENDBRANCH 31 64 ENDBRANCH 27 31 ENDBRANCH 26 28 BRANCH 26 68 ATOM 68 C LIG 1 -1.601 -0.224 1.160 0.00 0.00 +0.034 C BRANCH 68 69 ATOM 69 C LIG 1 -1.433 1.263 0.820 0.00 0.00 -0.015 C ATOM 70 C LIG 1 -2.425 2.080 1.644 0.00 0.00 +0.007 C ATOM 71 C LIG 1 -0.001 1.735 1.061 0.00 0.00 +0.007 C ENDBRANCH 68 69 ENDBRANCH 26 68 ENDBRANCH 22 26 ENDBRANCH 21 23 BRANCH 21 72 ATOM 72 C LIG 1 -2.385 -4.872 -1.066 0.00 0.00 +0.033 C BRANCH 72 73 ATOM 73 C LIG 1 -2.983 -6.196 -1.534 0.00 0.00 +0.023 C BRANCH 73 74 ATOM 74 C LIG 1 -4.457 -5.968 -1.935 0.00 0.00 +0.115 C BRANCH 74 75 ATOM 75 N LIG 1 -4.898 -6.905 -2.944 0.00 0.00 -0.356 N ATOM 76 H LIG 1 -4.932 -7.868 -2.631 0.00 0.00 +0.162 HD BRANCH 75 77 ATOM 77 C LIG 1 -4.549 -6.785 -4.247 0.00 0.00 +0.188 C ATOM 78 N LIG 1 -3.748 -5.906 -4.721 0.00 0.00 -0.269 NA ATOM 79 H LIG 1 -3.648 -6.047 -5.729 0.00 0.00 +0.190 HD BRANCH 77 80 ATOM 80 N LIG 1 -5.187 -7.704 -5.004 0.00 0.00 -0.370 N ATOM 81 H LIG 1 -5.211 -7.471 -5.988 0.00 0.00 +0.159 HD ATOM 82 H LIG 1 -6.133 -7.820 -4.654 0.00 0.00 +0.159 HD ENDBRANCH 77 80 ENDBRANCH 75 77 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 21 72 ENDBRANCH 17 21 ENDBRANCH 16 18 BRANCH 16 83 ATOM 83 C LIG 1 -0.366 -8.899 -1.394 0.00 0.00 +0.034 C BRANCH 83 84 ATOM 84 C LIG 1 0.124 -9.491 -2.743 0.00 0.00 -0.015 C ATOM 85 C LIG 1 0.070 -8.517 -3.920 0.00 0.00 +0.007 C ATOM 86 C LIG 1 1.494 -10.159 -2.664 0.00 0.00 +0.007 C ENDBRANCH 83 84 ENDBRANCH 16 83 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 87 ATOM 87 C LIG 1 5.076 -7.411 -0.776 0.00 0.00 +0.034 C BRANCH 87 88 ATOM 88 C LIG 1 5.258 -6.122 -1.604 0.00 0.00 -0.015 C ATOM 89 C LIG 1 4.063 -5.780 -2.498 0.00 0.00 +0.007 C ATOM 90 C LIG 1 5.665 -4.894 -0.793 0.00 0.00 +0.007 C ENDBRANCH 87 88 ENDBRANCH 11 87 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 91 ATOM 91 C LIG 1 4.136 -6.112 4.700 0.00 0.00 +0.033 C BRANCH 91 92 ATOM 92 C LIG 1 3.009 -7.054 5.155 0.00 0.00 +0.023 C BRANCH 92 93 ATOM 93 C LIG 1 1.809 -6.332 5.783 0.00 0.00 +0.115 C BRANCH 93 94 ATOM 94 N LIG 1 1.133 -7.181 6.744 0.00 0.00 -0.356 N ATOM 95 H LIG 1 1.667 -7.346 7.589 0.00 0.00 +0.162 HD BRANCH 94 96 ATOM 96 C LIG 1 0.278 -8.180 6.471 0.00 0.00 +0.188 C ATOM 97 N LIG 1 -0.271 -8.480 5.355 0.00 0.00 -0.269 NA ATOM 98 H LIG 1 0.022 -7.820 4.645 0.00 0.00 +0.190 HD BRANCH 96 99 ATOM 99 N LIG 1 -0.025 -8.909 7.569 0.00 0.00 -0.370 N ATOM 100 H LIG 1 -0.713 -9.611 7.330 0.00 0.00 +0.159 HD ATOM 101 H LIG 1 -0.368 -8.338 8.324 0.00 0.00 +0.159 HD ENDBRANCH 96 99 ENDBRANCH 94 96 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 6 91 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 102 ATOM 102 C LIG 1 7.811 -2.752 5.008 0.00 0.00 +0.231 C ATOM 103 N LIG 1 8.383 -1.597 5.471 0.00 0.00 -0.303 N ATOM 104 H LIG 1 9.261 -1.752 5.961 0.00 0.00 +0.149 HD ATOM 105 O LIG 1 8.290 -3.837 5.360 0.00 0.00 -0.274 OA BRANCH 103 106 ATOM 106 C LIG 1 7.921 -0.215 5.256 0.00 0.00 +0.159 C BRANCH 106 107 ATOM 107 C LIG 1 8.177 0.195 3.790 0.00 0.00 +0.234 C ATOM 108 N LIG 1 7.284 1.115 3.286 0.00 0.00 -0.302 N ATOM 109 H LIG 1 6.927 1.813 3.933 0.00 0.00 +0.150 HD ATOM 110 O LIG 1 9.083 -0.302 3.125 0.00 0.00 -0.274 OA BRANCH 108 111 ATOM 111 C LIG 1 7.255 1.447 1.852 0.00 0.00 +0.163 C BRANCH 111 112 ATOM 112 C LIG 1 6.918 0.127 1.114 0.00 0.00 +0.234 C ATOM 113 N LIG 1 5.745 -0.491 1.502 0.00 0.00 -0.302 N ATOM 114 H LIG 1 5.755 -1.478 1.254 0.00 0.00 +0.150 HD ATOM 115 O LIG 1 7.600 -0.378 0.221 0.00 0.00 -0.274 OA BRANCH 113 116 ATOM 116 C LIG 1 4.462 0.101 1.089 0.00 0.00 +0.159 C ATOM 117 C LIG 1 3.325 -0.390 2.009 0.00 0.00 +0.234 C ATOM 118 O LIG 1 2.195 -0.674 1.628 0.00 0.00 -0.274 OA ATOM 119 N LIG 1 3.608 -0.263 3.363 0.00 0.00 -0.302 N ATOM 120 H LIG 1 4.474 0.195 3.610 0.00 0.00 +0.150 HD ATOM 121 C LIG 1 2.506 -0.216 4.314 0.00 0.00 +0.170 C ATOM 122 C LIG 1 3.025 0.368 5.631 0.00 0.00 +0.237 C ATOM 123 O LIG 1 4.064 -0.067 6.138 0.00 0.00 -0.274 OA ATOM 124 N LIG 1 2.254 1.312 6.273 0.00 0.00 -0.286 N ATOM 125 C LIG 1 1.232 2.210 5.690 0.00 0.00 +0.165 C ATOM 126 C LIG 1 0.525 2.711 6.954 0.00 0.00 +0.070 C ATOM 127 C LIG 1 1.658 2.877 7.954 0.00 0.00 +0.186 C ATOM 128 F LIG 1 2.257 4.079 7.727 0.00 0.00 -0.244 F ATOM 129 C LIG 1 1.940 3.338 4.892 0.00 0.00 +0.234 C ATOM 130 O LIG 1 3.155 3.297 4.654 0.00 0.00 -0.274 OA ATOM 131 N LIG 1 1.251 4.429 4.440 0.00 0.00 -0.302 N ATOM 132 H LIG 1 1.913 5.067 3.985 0.00 0.00 +0.150 HD ATOM 133 C LIG 1 -0.073 4.503 3.770 0.00 0.00 +0.159 C ATOM 134 C LIG 1 0.195 5.336 2.476 0.00 0.00 +0.234 C ATOM 135 O LIG 1 1.359 5.690 2.208 0.00 0.00 -0.274 OA ATOM 136 N LIG 1 -0.728 5.632 1.512 0.00 0.00 -0.300 N ATOM 137 H LIG 1 -0.262 6.223 0.814 0.00 0.00 +0.150 HD ATOM 138 C LIG 1 -2.158 5.978 1.647 0.00 0.00 +0.187 C ATOM 139 C LIG 1 -3.087 5.470 0.526 0.00 0.00 +0.236 C ATOM 140 O LIG 1 -4.287 5.273 0.765 0.00 0.00 -0.274 OA ATOM 141 N LIG 1 -2.735 5.375 -0.787 0.00 0.00 -0.305 N ATOM 142 H LIG 1 -3.536 5.137 -1.365 0.00 0.00 +0.149 HD ATOM 143 C LIG 1 -1.438 5.181 -1.414 0.00 0.00 +0.200 C ATOM 144 C LIG 1 -0.738 6.505 -1.699 0.00 0.00 +0.231 C ATOM 145 O LIG 1 -0.403 7.255 -0.776 0.00 0.00 -0.274 OA ATOM 146 N LIG 1 -0.495 6.927 -2.967 0.00 0.00 -0.303 N ATOM 147 H LIG 1 0.077 7.768 -2.973 0.00 0.00 +0.149 HD ATOM 148 C LIG 1 -0.602 6.224 -4.255 0.00 0.00 +0.159 C ATOM 149 C LIG 1 0.718 5.458 -4.419 0.00 0.00 +0.234 C ATOM 150 O LIG 1 1.722 5.932 -4.944 0.00 0.00 -0.274 OA ATOM 151 N LIG 1 0.723 4.228 -3.808 0.00 0.00 -0.301 N ATOM 152 H LIG 1 -0.152 3.701 -3.787 0.00 0.00 +0.150 HD ATOM 153 C LIG 1 1.911 3.382 -3.760 0.00 0.00 +0.176 C ATOM 154 C LIG 1 2.978 3.906 -2.780 0.00 0.00 +0.136 C ATOM 155 N LIG 1 3.997 2.918 -2.449 0.00 0.00 -0.313 N ATOM 156 H LIG 1 4.969 3.190 -2.582 0.00 0.00 +0.149 HD ATOM 157 C LIG 1 3.792 2.085 -1.364 0.00 0.00 +0.213 C ATOM 158 O LIG 1 2.899 2.259 -0.544 0.00 0.00 -0.276 OA ATOM 159 C LIG 1 4.741 0.917 -1.320 0.00 0.00 +0.098 C ATOM 160 C LIG 1 2.620 1.748 7.615 0.00 0.00 +0.145 C ATOM 161 C LIG 1 4.202 -0.189 -0.399 0.00 0.00 +0.041 C BRANCH 153 162 ATOM 162 C LIG 1 1.419 1.980 -3.414 0.00 0.00 +0.232 C ATOM 163 O LIG 1 0.569 1.751 -2.549 0.00 0.00 -0.274 OA ATOM 164 N LIG 1 1.834 0.954 -4.223 0.00 0.00 -0.328 N ATOM 165 H LIG 1 1.575 0.014 -3.963 0.00 0.00 +0.145 HD ATOM 166 H LIG 1 2.617 1.029 -4.865 0.00 0.00 +0.145 HD ENDBRANCH 153 162 BRANCH 138 167 ATOM 167 C LIG 1 -2.317 7.518 1.808 0.00 0.00 +0.141 C ATOM 168 C LIG 1 -3.739 7.972 2.129 0.00 0.00 +0.040 C BRANCH 167 169 ATOM 169 O LIG 1 -1.469 7.993 2.863 0.00 0.00 -0.390 OA ATOM 170 H LIG 1 -1.429 8.962 2.793 0.00 0.00 +0.210 HD ENDBRANCH 167 169 ENDBRANCH 138 167 BRANCH 121 171 ATOM 171 C LIG 1 1.926 -1.607 4.638 0.00 0.00 +0.152 C BRANCH 171 172 ATOM 172 C LIG 1 0.467 -1.649 4.308 0.00 0.00 +0.307 C ATOM 173 O LIG 1 -0.339 -0.797 4.627 0.00 0.00 -0.251 OA BRANCH 172 174 ATOM 174 O LIG 1 0.121 -2.799 3.709 0.00 0.00 -0.481 OA ATOM 175 H LIG 1 -0.804 -2.738 3.361 0.00 0.00 +0.295 HD ENDBRANCH 172 174 ENDBRANCH 171 172 ENDBRANCH 121 171 BRANCH 133 176 ATOM 176 C LIG 1 -1.107 5.105 4.726 0.00 0.00 +0.043 C BRANCH 176 177 ATOM 177 C LIG 1 -2.323 4.185 4.925 0.00 0.00 +0.123 C BRANCH 177 178 ATOM 178 C LIG 1 -3.369 4.849 5.757 0.00 0.00 +0.305 C ATOM 179 O LIG 1 -3.809 4.451 6.818 0.00 0.00 -0.251 OA BRANCH 178 180 ATOM 180 O LIG 1 -3.909 5.929 5.163 0.00 0.00 -0.481 OA ATOM 181 H LIG 1 -4.616 6.221 5.777 0.00 0.00 +0.295 HD ENDBRANCH 178 180 ENDBRANCH 177 178 ENDBRANCH 176 177 ENDBRANCH 133 176 BRANCH 148 182 ATOM 182 C LIG 1 -0.816 7.267 -5.359 0.00 0.00 +0.043 C BRANCH 182 183 ATOM 183 C LIG 1 -1.017 6.651 -6.742 0.00 0.00 +0.123 C BRANCH 183 184 ATOM 184 C LIG 1 -1.430 7.695 -7.760 0.00 0.00 +0.305 C ATOM 185 O LIG 1 -1.478 8.896 -7.544 0.00 0.00 -0.251 OA BRANCH 184 186 ATOM 186 O LIG 1 -1.748 7.153 -8.961 0.00 0.00 -0.481 OA ATOM 187 H LIG 1 -1.692 6.181 -8.993 0.00 0.00 +0.295 HD ENDBRANCH 184 186 ENDBRANCH 183 184 ENDBRANCH 182 183 ENDBRANCH 148 182 ENDBRANCH 113 116 ENDBRANCH 111 112 BRANCH 111 188 ATOM 188 C LIG 1 8.523 2.142 1.327 0.00 0.00 +0.067 C BRANCH 188 189 ATOM 189 C LIG 1 8.231 2.959 0.085 0.00 0.00 -0.045 A ATOM 190 C LIG 1 7.700 4.252 0.199 0.00 0.00 +0.004 A ATOM 191 C LIG 1 7.387 4.996 -0.943 0.00 0.00 +0.000 A ATOM 192 C LIG 1 7.604 4.456 -2.210 0.00 0.00 +0.000 A ATOM 193 C LIG 1 8.136 3.168 -2.333 0.00 0.00 +0.000 A ATOM 194 C LIG 1 8.449 2.430 -1.189 0.00 0.00 +0.004 A ENDBRANCH 188 189 ENDBRANCH 111 188 ENDBRANCH 108 111 ENDBRANCH 106 107 BRANCH 106 195 ATOM 195 C LIG 1 8.545 0.743 6.274 0.00 0.00 +0.041 C BRANCH 195 196 ATOM 196 C LIG 1 10.015 1.099 6.022 0.00 0.00 +0.098 C BRANCH 196 197 ATOM 197 C LIG 1 10.168 2.218 5.016 0.00 0.00 +0.211 C ATOM 198 O LIG 1 9.275 2.987 4.694 0.00 0.00 -0.276 OA ATOM 199 N LIG 1 11.407 2.305 4.444 0.00 0.00 -0.329 N ATOM 200 H LIG 1 11.470 3.008 3.705 0.00 0.00 +0.145 HD ATOM 201 H LIG 1 11.887 1.435 4.240 0.00 0.00 +0.145 HD ENDBRANCH 196 197 ENDBRANCH 195 196 ENDBRANCH 106 195 ENDBRANCH 103 106 ENDBRANCH 1 102 TORSDOF 67