REMARK Name = BDB046553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.519 1.875 0.270 0.00 0.00 +0.169 C ATOM 2 N LIG 1 4.549 0.817 -0.121 0.00 0.00 -0.302 N ATOM 3 H LIG 1 3.655 1.293 -0.209 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 4.711 0.286 -1.393 0.00 0.00 +0.234 C ATOM 5 O LIG 1 4.267 0.910 -2.356 0.00 0.00 -0.274 OA ATOM 6 C LIG 1 5.457 -1.059 -1.492 0.00 0.00 +0.159 C ATOM 7 N LIG 1 4.806 -2.149 -0.755 0.00 0.00 -0.302 N ATOM 8 H LIG 1 5.422 -2.681 -0.154 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 3.583 -2.668 -1.132 0.00 0.00 +0.234 C ATOM 10 O LIG 1 2.809 -2.030 -1.845 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 3.193 -4.062 -0.552 0.00 0.00 +0.163 C ATOM 12 N LIG 1 2.127 -4.585 -1.434 0.00 0.00 -0.302 N ATOM 13 H LIG 1 2.368 -4.584 -2.423 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 0.783 -4.683 -1.295 0.00 0.00 +0.234 C ATOM 15 O LIG 1 0.146 -4.847 -2.340 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 0.085 -4.600 0.078 0.00 0.00 +0.163 C ATOM 17 N LIG 1 -1.385 -4.683 -0.008 0.00 0.00 -0.302 N ATOM 18 H LIG 1 -1.810 -5.499 0.414 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 -2.326 -3.743 -0.280 0.00 0.00 +0.235 C ATOM 20 O LIG 1 -3.483 -4.014 0.048 0.00 0.00 -0.274 OA ATOM 21 C LIG 1 -1.987 -2.462 -1.050 0.00 0.00 +0.169 C ATOM 22 N LIG 1 -2.033 -2.647 -2.517 0.00 0.00 -0.302 N ATOM 23 H LIG 1 -1.247 -2.237 -3.010 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 -3.069 -2.833 -3.390 0.00 0.00 +0.234 C ATOM 25 C LIG 1 -4.389 -3.510 -2.978 0.00 0.00 +0.159 C ATOM 26 N LIG 1 -5.444 -2.491 -3.100 0.00 0.00 -0.302 N ATOM 27 H LIG 1 -5.495 -2.062 -4.022 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 -6.687 -2.527 -2.511 0.00 0.00 +0.234 C ATOM 29 C LIG 1 -6.809 -3.033 -1.049 0.00 0.00 +0.163 C ATOM 30 N LIG 1 -7.904 -2.357 -0.345 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -8.183 -2.849 0.491 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -7.874 -0.985 -0.127 0.00 0.00 +0.236 C ATOM 33 C LIG 1 -9.023 -0.475 0.783 0.00 0.00 +0.187 C ATOM 34 N LIG 1 -10.223 -0.470 -0.064 0.00 0.00 -0.300 N ATOM 35 H LIG 1 -10.327 -1.299 -0.644 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -10.845 0.591 -0.642 0.00 0.00 +0.234 C ATOM 37 C LIG 1 -10.742 2.007 -0.036 0.00 0.00 +0.159 C ATOM 38 N LIG 1 -11.323 2.938 -1.009 0.00 0.00 -0.302 N ATOM 39 H LIG 1 -11.871 2.486 -1.744 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -11.015 4.228 -1.312 0.00 0.00 +0.234 C ATOM 41 C LIG 1 -10.149 5.057 -0.345 0.00 0.00 +0.162 C ATOM 42 N LIG 1 -9.508 6.205 -1.006 0.00 0.00 -0.288 N ATOM 43 C LIG 1 -8.361 6.277 -1.765 0.00 0.00 +0.236 C ATOM 44 C LIG 1 -7.620 5.020 -2.294 0.00 0.00 +0.156 C ATOM 45 N LIG 1 -7.543 3.887 -1.377 0.00 0.00 -0.303 N ATOM 46 H LIG 1 -8.339 3.258 -1.389 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 -6.770 3.710 -0.270 0.00 0.00 +0.234 C ATOM 48 C LIG 1 -5.421 4.437 -0.052 0.00 0.00 +0.159 C ATOM 49 N LIG 1 -4.518 4.225 -1.188 0.00 0.00 -0.302 N ATOM 50 H LIG 1 -4.897 4.373 -2.117 0.00 0.00 +0.150 HD ATOM 51 C LIG 1 -3.221 3.825 -1.268 0.00 0.00 +0.235 C ATOM 52 C LIG 1 -2.371 3.426 -0.041 0.00 0.00 +0.169 C ATOM 53 C LIG 1 -2.916 2.112 0.533 0.00 0.00 +0.112 C ATOM 54 S LIG 1 -1.548 0.972 0.945 0.00 0.00 -0.091 S ATOM 55 S LIG 1 -2.555 -0.810 1.147 0.00 0.00 -0.091 S ATOM 56 N LIG 1 -2.295 4.502 0.956 0.00 0.00 -0.302 N ATOM 57 H LIG 1 -3.195 4.905 1.177 0.00 0.00 +0.150 HD ATOM 58 C LIG 1 -1.416 5.543 0.800 0.00 0.00 +0.234 C ATOM 59 O LIG 1 -1.858 6.695 0.753 0.00 0.00 -0.274 OA ATOM 60 C LIG 1 0.103 5.260 0.817 0.00 0.00 +0.168 C ATOM 61 N LIG 1 0.745 6.491 0.317 0.00 0.00 -0.302 N ATOM 62 H LIG 1 0.103 7.272 0.169 0.00 0.00 +0.150 HD ATOM 63 C LIG 1 2.026 6.784 -0.037 0.00 0.00 +0.231 C ATOM 64 O LIG 1 2.262 7.934 -0.404 0.00 0.00 -0.274 OA ATOM 65 C LIG 1 3.119 5.701 0.039 0.00 0.00 +0.148 C ATOM 66 C LIG 1 4.500 6.378 -0.080 0.00 0.00 +0.109 C ATOM 67 S LIG 1 5.963 5.267 -0.041 0.00 0.00 -0.091 S ATOM 68 S LIG 1 5.827 4.281 1.761 0.00 0.00 -0.091 S ATOM 69 O LIG 1 -2.740 3.716 -2.400 0.00 0.00 -0.274 OA ATOM 70 O LIG 1 -7.219 2.967 0.612 0.00 0.00 -0.274 OA ATOM 71 C LIG 1 -8.231 4.584 -3.623 0.00 0.00 +0.038 C ATOM 72 O LIG 1 -7.927 7.384 -2.115 0.00 0.00 -0.274 OA ATOM 73 C LIG 1 -10.178 7.447 -0.641 0.00 0.00 +0.109 C ATOM 74 C LIG 1 -11.438 7.035 0.096 0.00 0.00 +0.021 C ATOM 75 C LIG 1 -11.053 5.704 0.716 0.00 0.00 +0.033 C ATOM 76 O LIG 1 -11.484 4.709 -2.347 0.00 0.00 -0.274 OA ATOM 77 O LIG 1 -11.566 0.373 -1.625 0.00 0.00 -0.274 OA ATOM 78 O LIG 1 -7.145 -0.211 -0.741 0.00 0.00 -0.274 OA ATOM 79 O LIG 1 -7.658 -2.139 -3.166 0.00 0.00 -0.274 OA ATOM 80 O LIG 1 -2.905 -2.420 -4.544 0.00 0.00 -0.274 OA ATOM 81 C LIG 1 -2.877 -1.296 -0.596 0.00 0.00 +0.112 C ATOM 82 C LIG 1 4.885 2.775 1.344 0.00 0.00 +0.112 C ENDROOT BRANCH 1 85 ATOM 83 N LIG 1 7.153 1.130 2.024 0.00 0.00 -0.302 N ATOM 84 H LIG 1 6.783 1.848 2.635 0.00 0.00 +0.150 HD ATOM 85 C LIG 1 6.888 1.258 0.677 0.00 0.00 +0.235 C ATOM 86 O LIG 1 7.650 0.777 -0.168 0.00 0.00 -0.274 OA BRANCH 83 87 ATOM 87 C LIG 1 8.353 0.477 2.545 0.00 0.00 +0.159 C BRANCH 87 88 ATOM 88 C LIG 1 9.602 1.360 2.348 0.00 0.00 +0.234 C ATOM 89 N LIG 1 10.188 1.302 1.105 0.00 0.00 -0.302 N ATOM 90 H LIG 1 9.586 1.006 0.336 0.00 0.00 +0.150 HD ATOM 91 O LIG 1 10.000 2.108 3.241 0.00 0.00 -0.274 OA BRANCH 89 92 ATOM 92 C LIG 1 11.339 2.127 0.749 0.00 0.00 +0.159 C BRANCH 92 93 ATOM 93 C LIG 1 10.958 3.161 -0.337 0.00 0.00 +0.234 C ATOM 94 N LIG 1 11.934 4.110 -0.582 0.00 0.00 -0.302 N ATOM 95 H LIG 1 12.879 3.860 -0.314 0.00 0.00 +0.150 HD ATOM 96 O LIG 1 9.886 3.148 -0.939 0.00 0.00 -0.274 OA BRANCH 94 97 ATOM 97 C LIG 1 11.841 4.995 -1.742 0.00 0.00 +0.164 C BRANCH 97 98 ATOM 98 C LIG 1 12.294 4.230 -3.001 0.00 0.00 +0.231 C ATOM 99 O LIG 1 13.045 3.257 -2.983 0.00 0.00 -0.274 OA ATOM 100 N LIG 1 11.888 4.758 -4.201 0.00 0.00 -0.328 N ATOM 101 H LIG 1 11.051 5.325 -4.243 0.00 0.00 +0.145 HD ATOM 102 H LIG 1 12.069 4.189 -5.017 0.00 0.00 +0.145 HD ENDBRANCH 97 98 BRANCH 97 103 ATOM 103 C LIG 1 12.694 6.270 -1.565 0.00 0.00 +0.086 C BRANCH 103 104 ATOM 104 C LIG 1 14.122 5.982 -1.198 0.00 0.00 +0.038 A ATOM 105 N LIG 1 15.078 5.623 -2.119 0.00 0.00 -0.348 N ATOM 106 H LIG 1 14.954 5.513 -3.120 0.00 0.00 +0.166 HD ATOM 107 C LIG 1 16.230 5.366 -1.428 0.00 0.00 +0.196 A ATOM 108 N LIG 1 16.072 5.544 -0.136 0.00 0.00 -0.244 NA ATOM 109 C LIG 1 14.774 5.946 0.011 0.00 0.00 +0.133 A ENDBRANCH 103 104 ENDBRANCH 97 103 ENDBRANCH 94 97 ENDBRANCH 92 93 BRANCH 92 110 ATOM 110 C LIG 1 12.512 1.245 0.294 0.00 0.00 +0.041 C BRANCH 110 111 ATOM 111 C LIG 1 13.077 0.432 1.461 0.00 0.00 +0.098 C BRANCH 111 112 ATOM 112 C LIG 1 12.595 -1.001 1.502 0.00 0.00 +0.211 C ATOM 113 O LIG 1 12.030 -1.588 0.589 0.00 0.00 -0.276 OA ATOM 114 N LIG 1 12.873 -1.640 2.678 0.00 0.00 -0.329 N ATOM 115 H LIG 1 13.395 -1.197 3.425 0.00 0.00 +0.145 HD ATOM 116 H LIG 1 12.686 -2.637 2.720 0.00 0.00 +0.145 HD ENDBRANCH 111 112 ENDBRANCH 110 111 ENDBRANCH 92 110 ENDBRANCH 89 92 ENDBRANCH 87 88 BRANCH 87 117 ATOM 117 C LIG 1 8.556 -0.982 2.099 0.00 0.00 +0.034 C BRANCH 117 119 ATOM 118 C LIG 1 6.987 -1.984 3.854 0.00 0.00 +0.007 C ATOM 119 C LIG 1 7.358 -1.915 2.372 0.00 0.00 -0.015 C ATOM 120 C LIG 1 7.681 -3.322 1.865 0.00 0.00 +0.007 C ENDBRANCH 117 119 ENDBRANCH 87 117 ENDBRANCH 83 87 ENDBRANCH 1 85 BRANCH 65 121 ATOM 121 N LIG 1 2.880 4.657 -0.985 0.00 0.00 -0.319 NA ATOM 122 H LIG 1 1.966 4.796 -1.427 0.00 0.00 +0.119 HD ATOM 123 H LIG 1 3.547 4.774 -1.755 0.00 0.00 +0.119 HD ENDBRANCH 65 121 BRANCH 33 124 ATOM 124 C LIG 1 -9.217 -1.267 2.106 0.00 0.00 +0.141 C ATOM 125 C LIG 1 -10.296 -2.357 2.076 0.00 0.00 +0.040 C BRANCH 124 126 ATOM 126 O LIG 1 -7.984 -1.865 2.519 0.00 0.00 -0.390 OA ATOM 127 H LIG 1 -8.150 -2.414 3.306 0.00 0.00 +0.210 HD ENDBRANCH 124 126 ENDBRANCH 33 124 BRANCH 25 128 ATOM 128 C LIG 1 -4.741 -4.666 -3.953 0.00 0.00 +0.034 C BRANCH 128 129 ATOM 129 C LIG 1 -3.966 -5.994 -3.830 0.00 0.00 -0.015 C ATOM 130 C LIG 1 -2.461 -5.845 -4.039 0.00 0.00 +0.007 C ATOM 131 C LIG 1 -4.243 -6.734 -2.524 0.00 0.00 +0.007 C ENDBRANCH 128 129 ENDBRANCH 25 128 BRANCH 29 132 ATOM 132 C LIG 1 -7.055 -4.557 -1.039 0.00 0.00 +0.067 C BRANCH 132 133 ATOM 133 C LIG 1 -7.353 -5.143 0.328 0.00 0.00 -0.045 A ATOM 134 C LIG 1 -6.476 -4.942 1.402 0.00 0.00 +0.004 A ATOM 135 C LIG 1 -6.764 -5.448 2.667 0.00 0.00 +0.000 A ATOM 136 C LIG 1 -7.924 -6.187 2.874 0.00 0.00 +0.000 A ATOM 137 C LIG 1 -8.797 -6.413 1.811 0.00 0.00 +0.000 A ATOM 138 C LIG 1 -8.517 -5.894 0.546 0.00 0.00 +0.004 A ENDBRANCH 132 133 ENDBRANCH 29 132 BRANCH 37 139 ATOM 139 C LIG 1 -11.398 2.104 1.350 0.00 0.00 +0.043 C BRANCH 139 140 ATOM 140 C LIG 1 -12.930 2.201 1.374 0.00 0.00 +0.123 C BRANCH 140 141 ATOM 141 C LIG 1 -13.653 1.043 0.746 0.00 0.00 +0.305 C ATOM 142 O LIG 1 -14.597 1.124 -0.020 0.00 0.00 -0.251 OA BRANCH 141 143 ATOM 143 O LIG 1 -13.199 -0.152 1.156 0.00 0.00 -0.481 OA ATOM 144 H LIG 1 -13.717 -0.789 0.616 0.00 0.00 +0.295 HD ENDBRANCH 141 143 ENDBRANCH 140 141 ENDBRANCH 139 140 ENDBRANCH 37 139 BRANCH 48 145 ATOM 145 C LIG 1 -5.542 5.931 0.255 0.00 0.00 +0.032 C BRANCH 145 146 ATOM 146 C LIG 1 -6.430 6.244 1.462 0.00 0.00 +0.003 C BRANCH 146 147 ATOM 147 C LIG 1 -6.161 7.627 2.065 0.00 0.00 +0.015 C BRANCH 147 148 ATOM 148 C LIG 1 -6.283 8.775 1.063 0.00 0.00 +0.077 C BRANCH 148 149 ATOM 149 N LIG 1 -6.059 10.050 1.737 0.00 0.00 -0.330 NA ATOM 150 H LIG 1 -6.802 10.219 2.413 0.00 0.00 +0.118 HD ATOM 151 H LIG 1 -6.114 10.805 1.054 0.00 0.00 +0.118 HD ENDBRANCH 148 149 ENDBRANCH 147 148 ENDBRANCH 146 147 ENDBRANCH 145 146 ENDBRANCH 48 145 BRANCH 60 152 ATOM 152 C LIG 1 0.508 4.871 2.242 0.00 0.00 +0.127 C BRANCH 152 153 ATOM 153 C LIG 1 -0.029 5.810 3.296 0.00 0.00 +0.213 C ATOM 154 O LIG 1 -0.877 5.483 4.122 0.00 0.00 -0.276 OA ATOM 155 N LIG 1 0.499 7.066 3.308 0.00 0.00 -0.329 N ATOM 156 H LIG 1 0.851 7.477 2.452 0.00 0.00 +0.145 HD ATOM 157 H LIG 1 0.038 7.711 3.939 0.00 0.00 +0.145 HD ENDBRANCH 152 153 ENDBRANCH 60 152 BRANCH 16 158 ATOM 158 C LIG 1 0.582 -5.689 1.060 0.00 0.00 +0.067 C BRANCH 158 159 ATOM 159 C LIG 1 0.007 -7.090 0.924 0.00 0.00 -0.045 A ATOM 160 C LIG 1 -0.209 -7.712 -0.314 0.00 0.00 +0.007 A ATOM 161 C LIG 1 -0.782 -8.986 -0.387 0.00 0.00 +0.045 A ATOM 162 C LIG 1 -1.127 -9.652 0.782 0.00 0.00 +0.117 A ATOM 163 C LIG 1 -0.888 -9.074 2.021 0.00 0.00 +0.045 A ATOM 164 C LIG 1 -0.322 -7.800 2.092 0.00 0.00 +0.007 A BRANCH 162 165 ATOM 165 O LIG 1 -1.701 -10.885 0.759 0.00 0.00 -0.507 OA ATOM 166 H LIG 1 -1.858 -11.141 -0.166 0.00 0.00 +0.292 HD ENDBRANCH 162 165 ENDBRANCH 158 159 ENDBRANCH 16 158 BRANCH 11 167 ATOM 167 C LIG 1 4.384 -5.042 -0.568 0.00 0.00 +0.069 C BRANCH 167 168 ATOM 168 C LIG 1 4.079 -6.384 0.029 0.00 0.00 -0.020 A ATOM 169 C LIG 1 4.174 -6.746 1.411 0.00 0.00 +0.003 A ATOM 170 C LIG 1 3.696 -8.047 1.535 0.00 0.00 +0.047 A ATOM 171 C LIG 1 3.577 -8.703 2.769 0.00 0.00 +0.026 A ATOM 172 C LIG 1 3.973 -8.003 3.913 0.00 0.00 +0.002 A ATOM 173 C LIG 1 4.477 -6.711 3.819 0.00 0.00 +0.001 A ATOM 174 N LIG 1 3.378 -8.486 0.270 0.00 0.00 -0.360 N ATOM 175 H LIG 1 2.990 -9.396 0.060 0.00 0.00 +0.165 HD ATOM 176 C LIG 1 4.569 -6.065 2.580 0.00 0.00 +0.010 A ATOM 177 C LIG 1 3.614 -7.495 -0.646 0.00 0.00 +0.087 A ENDBRANCH 167 168 ENDBRANCH 11 167 BRANCH 6 178 ATOM 178 C LIG 1 5.795 -1.403 -2.950 0.00 0.00 +0.033 C BRANCH 178 179 ATOM 179 C LIG 1 6.621 -2.682 -3.141 0.00 0.00 +0.023 C BRANCH 179 180 ATOM 180 C LIG 1 7.945 -2.689 -2.376 0.00 0.00 +0.115 C BRANCH 180 181 ATOM 181 N LIG 1 8.683 -3.936 -2.569 0.00 0.00 -0.356 N ATOM 182 H LIG 1 9.674 -3.714 -2.461 0.00 0.00 +0.162 HD BRANCH 181 183 ATOM 183 C LIG 1 8.471 -4.997 -1.759 0.00 0.00 +0.188 C ATOM 184 N LIG 1 9.373 -5.391 -0.939 0.00 0.00 -0.269 NA ATOM 185 H LIG 1 9.039 -6.199 -0.408 0.00 0.00 +0.190 HD BRANCH 183 186 ATOM 186 N LIG 1 7.282 -5.604 -1.915 0.00 0.00 -0.370 N ATOM 187 H LIG 1 6.989 -5.573 -2.886 0.00 0.00 +0.159 HD ATOM 188 H LIG 1 7.253 -6.555 -1.567 0.00 0.00 +0.159 HD ENDBRANCH 183 186 ENDBRANCH 181 183 ENDBRANCH 180 181 ENDBRANCH 179 180 ENDBRANCH 178 179 ENDBRANCH 6 178 TORSDOF 43