REMARK Name = BDB051337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.537 -0.396 -0.181 0.00 0.00 +0.108 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.642 1.527 0.975 0.00 0.00 +0.233 C ATOM 3 N LIG 1 -2.649 0.544 0.927 0.00 0.00 -0.291 N ATOM 4 O LIG 1 -3.661 2.348 1.903 0.00 0.00 -0.274 OA BRANCH 2 5 ATOM 5 C LIG 1 -4.596 1.751 -0.222 0.00 0.00 +0.204 C BRANCH 5 7 ATOM 6 C LIG 1 -6.302 0.023 0.044 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -5.333 0.609 -0.779 0.00 0.00 -0.287 N ATOM 8 O LIG 1 -6.337 0.271 1.249 0.00 0.00 -0.274 OA BRANCH 7 9 ATOM 9 C LIG 1 -5.174 0.315 -2.208 0.00 0.00 +0.143 C BRANCH 9 10 ATOM 10 C LIG 1 -6.287 0.808 -3.099 0.00 0.00 -0.026 A ATOM 11 C LIG 1 -6.869 -0.079 -4.022 0.00 0.00 +0.054 A ATOM 12 C LIG 1 -7.885 0.384 -4.829 0.00 0.00 +0.167 A ATOM 13 O LIG 1 -8.562 -0.353 -5.751 0.00 0.00 -0.453 OA ATOM 14 C LIG 1 -9.501 0.628 -6.241 0.00 0.00 +0.466 C ATOM 15 O LIG 1 -9.330 1.933 -5.641 0.00 0.00 -0.453 OA ATOM 16 C LIG 1 -8.324 1.682 -4.765 0.00 0.00 +0.166 A ATOM 17 C LIG 1 -7.761 2.591 -3.897 0.00 0.00 +0.050 A ATOM 18 C LIG 1 -6.733 2.149 -3.056 0.00 0.00 +0.009 A ENDBRANCH 9 10 ENDBRANCH 7 9 BRANCH 6 19 ATOM 19 C LIG 1 -7.351 -0.881 -0.623 0.00 0.00 +0.203 C BRANCH 19 21 ATOM 20 C LIG 1 -9.514 -1.123 0.509 0.00 0.00 +0.233 C ATOM 21 N LIG 1 -8.222 -1.618 0.304 0.00 0.00 -0.291 N ATOM 22 O LIG 1 -10.515 -1.825 0.339 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 -8.044 -3.077 0.322 0.00 0.00 +0.108 C BRANCH 23 24 ATOM 24 C LIG 1 -8.118 -3.694 1.728 0.00 0.00 +0.020 C BRANCH 24 25 ATOM 25 C LIG 1 -9.529 -4.094 2.167 0.00 0.00 +0.016 C BRANCH 25 26 ATOM 26 C LIG 1 -9.496 -4.930 3.449 0.00 0.00 +0.078 C BRANCH 26 27 ATOM 27 N LIG 1 -10.835 -5.381 3.815 0.00 0.00 -0.330 NA ATOM 28 H LIG 1 -11.458 -4.580 3.899 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 -11.216 -5.946 3.050 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 21 23 BRANCH 20 30 ATOM 30 C LIG 1 -9.663 0.326 1.012 0.00 0.00 +0.204 C BRANCH 30 32 ATOM 31 C LIG 1 -10.384 1.662 -1.017 0.00 0.00 +0.234 C ATOM 32 N LIG 1 -9.505 1.416 0.040 0.00 0.00 -0.287 N ATOM 33 O LIG 1 -10.200 2.643 -1.749 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 C LIG 1 -11.514 0.644 -1.325 0.00 0.00 +0.203 C BRANCH 34 35 ATOM 35 N LIG 1 -12.783 1.110 -1.929 0.00 0.00 -0.291 N ATOM 36 C LIG 1 -13.999 0.425 -1.791 0.00 0.00 +0.233 C ATOM 37 O LIG 1 -15.000 0.758 -2.438 0.00 0.00 -0.274 OA BRANCH 35 38 ATOM 38 C LIG 1 -12.742 2.174 -2.945 0.00 0.00 +0.111 C BRANCH 38 40 ATOM 39 C LIG 1 -12.781 4.634 -3.462 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -13.027 3.585 -2.377 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -14.445 3.737 -1.824 0.00 0.00 +0.009 C ENDBRANCH 38 40 ENDBRANCH 35 38 BRANCH 36 42 ATOM 42 C LIG 1 -14.059 -0.751 -0.798 0.00 0.00 +0.203 C BRANCH 42 43 ATOM 43 N LIG 1 -15.443 -1.212 -0.596 0.00 0.00 -0.292 N ATOM 44 C LIG 1 -15.902 -2.258 -1.387 0.00 0.00 +0.230 C ATOM 45 O LIG 1 -15.131 -2.876 -2.136 0.00 0.00 -0.274 OA BRANCH 44 46 ATOM 46 C LIG 1 -17.378 -2.700 -1.279 0.00 0.00 +0.178 C BRANCH 46 47 ATOM 47 N LIG 1 -18.012 -2.672 -2.605 0.00 0.00 -0.304 NA ATOM 48 H LIG 1 -18.291 -3.607 -2.876 0.00 0.00 +0.123 HD BRANCH 47 49 ATOM 49 C LIG 1 -19.109 -1.724 -2.728 0.00 0.00 +0.117 C BRANCH 49 50 ATOM 50 C LIG 1 -20.364 -2.116 -1.978 0.00 0.00 -0.030 A ATOM 51 C LIG 1 -20.972 -1.191 -1.109 0.00 0.00 +0.054 A ATOM 52 C LIG 1 -22.139 -1.562 -0.472 0.00 0.00 +0.167 A ATOM 53 O LIG 1 -22.849 -0.790 0.394 0.00 0.00 -0.453 OA ATOM 54 C LIG 1 -23.931 -1.686 0.728 0.00 0.00 +0.466 C ATOM 55 O LIG 1 -23.857 -2.956 0.052 0.00 0.00 -0.453 OA ATOM 56 C LIG 1 -22.715 -2.795 -0.667 0.00 0.00 +0.166 A ATOM 57 C LIG 1 -22.155 -3.724 -1.516 0.00 0.00 +0.050 A ATOM 58 C LIG 1 -20.976 -3.376 -2.183 0.00 0.00 +0.009 A ENDBRANCH 49 50 ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 44 46 BRANCH 43 59 ATOM 59 C LIG 1 -16.251 -0.420 0.334 0.00 0.00 +0.108 C BRANCH 59 60 ATOM 60 C LIG 1 -16.203 -1.027 1.736 0.00 0.00 +0.020 C BRANCH 60 61 ATOM 61 C LIG 1 -16.836 -0.103 2.776 0.00 0.00 +0.016 C BRANCH 61 62 ATOM 62 C LIG 1 -16.663 -0.662 4.187 0.00 0.00 +0.078 C BRANCH 62 63 ATOM 63 N LIG 1 -17.165 0.284 5.175 0.00 0.00 -0.330 NA ATOM 64 H LIG 1 -17.129 -0.142 6.104 0.00 0.00 +0.118 HD ATOM 65 H LIG 1 -18.151 0.474 5.009 0.00 0.00 +0.118 HD ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 43 59 ENDBRANCH 42 43 ENDBRANCH 36 42 ENDBRANCH 34 35 ENDBRANCH 31 34 BRANCH 32 66 ATOM 66 C LIG 1 -8.714 2.567 0.498 0.00 0.00 +0.143 C BRANCH 66 67 ATOM 67 C LIG 1 -9.418 3.367 1.575 0.00 0.00 -0.026 A ATOM 68 C LIG 1 -9.068 3.196 2.925 0.00 0.00 +0.054 A ATOM 69 C LIG 1 -9.752 3.929 3.872 0.00 0.00 +0.167 A ATOM 70 O LIG 1 -9.545 3.878 5.215 0.00 0.00 -0.453 OA ATOM 71 C LIG 1 -10.537 4.820 5.676 0.00 0.00 +0.466 C ATOM 72 O LIG 1 -11.297 5.425 4.608 0.00 0.00 -0.453 OA ATOM 73 C LIG 1 -10.752 4.807 3.527 0.00 0.00 +0.166 A ATOM 74 C LIG 1 -11.120 5.007 2.215 0.00 0.00 +0.050 A ATOM 75 C LIG 1 -10.442 4.280 1.232 0.00 0.00 +0.009 A ENDBRANCH 66 67 ENDBRANCH 32 66 ENDBRANCH 30 32 ENDBRANCH 20 30 ENDBRANCH 19 21 ENDBRANCH 6 19 ENDBRANCH 5 7 ENDBRANCH 2 5 BRANCH 3 76 ATOM 76 C LIG 1 -1.873 0.328 2.163 0.00 0.00 +0.203 C BRANCH 76 77 ATOM 77 C LIG 1 -0.689 1.307 2.302 0.00 0.00 +0.228 C ATOM 78 O LIG 1 0.452 0.956 2.596 0.00 0.00 -0.274 OA ATOM 79 N LIG 1 -0.983 2.627 2.135 0.00 0.00 -0.328 N ATOM 80 H LIG 1 -1.958 2.926 2.203 0.00 0.00 +0.145 HD ATOM 81 H LIG 1 -0.269 3.314 2.347 0.00 0.00 +0.145 HD ENDBRANCH 76 77 ENDBRANCH 3 76 ENDBRANCH 1 3 BRANCH 1 82 ATOM 82 C LIG 1 -1.296 -1.283 -0.334 0.00 0.00 +0.021 C BRANCH 82 83 ATOM 83 C LIG 1 0.056 -0.594 -0.525 0.00 0.00 +0.025 C BRANCH 83 84 ATOM 84 C LIG 1 0.037 0.654 -1.408 0.00 0.00 +0.145 C BRANCH 84 85 ATOM 85 N LIG 1 1.365 1.140 -1.725 0.00 0.00 -0.251 N ATOM 86 N LIG 1 1.694 1.427 -2.997 0.00 0.00 -0.065 NA ATOM 87 N LIG 1 2.974 1.788 -3.003 0.00 0.00 -0.133 NA ATOM 88 C LIG 1 3.450 1.694 -1.718 0.00 0.00 +0.097 A ATOM 89 C LIG 1 2.424 1.297 -0.887 0.00 0.00 +0.134 A BRANCH 88 90 ATOM 90 C LIG 1 4.865 1.986 -1.375 0.00 0.00 +0.140 C BRANCH 90 91 ATOM 91 N LIG 1 5.711 0.914 -1.899 0.00 0.00 -0.303 NA ATOM 92 H LIG 1 5.689 0.973 -2.921 0.00 0.00 +0.123 HD BRANCH 91 93 ATOM 93 C LIG 1 7.103 0.994 -1.427 0.00 0.00 +0.178 C BRANCH 93 94 ATOM 94 C LIG 1 7.234 0.270 -0.073 0.00 0.00 +0.230 C ATOM 95 N LIG 1 7.238 1.002 1.102 0.00 0.00 -0.284 N ATOM 96 O LIG 1 7.272 -0.970 -0.047 0.00 0.00 -0.274 OA BRANCH 95 97 ATOM 97 C LIG 1 7.423 2.454 1.192 0.00 0.00 +0.182 C BRANCH 97 98 ATOM 98 C LIG 1 8.855 2.842 1.176 0.00 0.00 +0.122 A ATOM 99 O LIG 1 9.332 3.407 2.325 0.00 0.00 -0.466 OA ATOM 100 C LIG 1 10.640 3.704 2.115 0.00 0.00 +0.195 A ATOM 101 C LIG 1 11.009 3.368 0.834 0.00 0.00 +0.041 A ATOM 102 C LIG 1 9.858 2.815 0.225 0.00 0.00 +0.046 A ENDBRANCH 97 98 ENDBRANCH 95 97 BRANCH 95 103 ATOM 103 C LIG 1 7.084 0.263 2.364 0.00 0.00 +0.204 C BRANCH 103 104 ATOM 104 C LIG 1 8.402 -0.180 3.015 0.00 0.00 +0.233 C ATOM 105 N LIG 1 8.914 -1.467 2.809 0.00 0.00 -0.289 N ATOM 106 O LIG 1 9.051 0.654 3.659 0.00 0.00 -0.274 OA BRANCH 105 107 ATOM 107 C LIG 1 8.059 -2.627 2.492 0.00 0.00 +0.136 C BRANCH 107 108 ATOM 108 C LIG 1 8.658 -3.640 1.501 0.00 0.00 +0.174 C BRANCH 108 109 ATOM 109 O LIG 1 8.945 -3.062 0.232 0.00 0.00 -0.393 OA ATOM 110 H LIG 1 8.244 -2.393 0.044 0.00 0.00 +0.209 HD ENDBRANCH 108 109 ENDBRANCH 107 108 ENDBRANCH 105 107 BRANCH 105 111 ATOM 111 C LIG 1 10.128 -1.772 3.588 0.00 0.00 +0.203 C BRANCH 111 112 ATOM 112 C LIG 1 11.395 -0.880 3.510 0.00 0.00 +0.234 C ATOM 113 N LIG 1 11.967 -0.563 2.270 0.00 0.00 -0.287 N ATOM 114 O LIG 1 11.940 -0.570 4.575 0.00 0.00 -0.274 OA BRANCH 113 115 ATOM 115 C LIG 1 11.150 -0.577 1.051 0.00 0.00 +0.204 C BRANCH 115 116 ATOM 116 C LIG 1 11.866 -0.587 -0.310 0.00 0.00 +0.234 C ATOM 117 N LIG 1 12.791 -1.612 -0.553 0.00 0.00 -0.284 N ATOM 118 O LIG 1 11.602 0.272 -1.155 0.00 0.00 -0.274 OA BRANCH 117 119 ATOM 119 C LIG 1 12.414 -2.974 -0.158 0.00 0.00 +0.182 C BRANCH 119 120 ATOM 120 C LIG 1 13.578 -3.879 0.029 0.00 0.00 +0.122 A ATOM 121 O LIG 1 14.158 -3.858 1.264 0.00 0.00 -0.466 OA ATOM 122 C LIG 1 15.186 -4.743 1.236 0.00 0.00 +0.195 A ATOM 123 C LIG 1 15.260 -5.359 0.010 0.00 0.00 +0.041 A ATOM 124 C LIG 1 14.209 -4.812 -0.767 0.00 0.00 +0.046 A ENDBRANCH 119 120 ENDBRANCH 117 119 BRANCH 117 125 ATOM 125 C LIG 1 13.616 -1.445 -1.761 0.00 0.00 +0.204 C BRANCH 125 126 ATOM 126 C LIG 1 14.676 -0.324 -1.607 0.00 0.00 +0.233 C ATOM 127 N LIG 1 15.892 -0.443 -2.273 0.00 0.00 -0.291 N ATOM 128 O LIG 1 14.430 0.703 -0.960 0.00 0.00 -0.274 OA BRANCH 127 129 ATOM 129 C LIG 1 16.780 0.725 -2.257 0.00 0.00 +0.203 C BRANCH 129 130 ATOM 130 C LIG 1 17.731 0.728 -1.042 0.00 0.00 +0.234 C ATOM 131 N LIG 1 17.625 1.713 -0.073 0.00 0.00 -0.284 N ATOM 132 O LIG 1 18.589 -0.161 -0.948 0.00 0.00 -0.274 OA BRANCH 131 133 ATOM 133 C LIG 1 16.768 2.900 -0.166 0.00 0.00 +0.182 C BRANCH 133 134 ATOM 134 C LIG 1 17.396 3.971 -0.995 0.00 0.00 +0.122 A ATOM 135 O LIG 1 17.061 5.254 -0.658 0.00 0.00 -0.466 OA ATOM 136 C LIG 1 17.715 6.078 -1.518 0.00 0.00 +0.195 A ATOM 137 C LIG 1 18.457 5.347 -2.417 0.00 0.00 +0.041 A ATOM 138 C LIG 1 18.256 3.984 -2.079 0.00 0.00 +0.046 A ENDBRANCH 133 134 ENDBRANCH 131 133 BRANCH 131 139 ATOM 139 C LIG 1 18.423 1.581 1.155 0.00 0.00 +0.203 C BRANCH 139 140 ATOM 140 C LIG 1 19.738 2.366 1.163 0.00 0.00 +0.228 C ATOM 141 O LIG 1 20.219 2.842 2.187 0.00 0.00 -0.274 OA ATOM 142 N LIG 1 20.423 2.423 -0.019 0.00 0.00 -0.328 N ATOM 143 H LIG 1 20.147 1.856 -0.812 0.00 0.00 +0.145 HD ATOM 144 H LIG 1 21.328 2.868 -0.018 0.00 0.00 +0.145 HD ENDBRANCH 139 140 ENDBRANCH 131 139 ENDBRANCH 129 130 ENDBRANCH 127 129 BRANCH 127 145 ATOM 145 C LIG 1 16.440 -1.699 -2.787 0.00 0.00 +0.108 C BRANCH 145 146 ATOM 146 C LIG 1 15.957 -1.980 -4.209 0.00 0.00 +0.020 C BRANCH 146 147 ATOM 147 C LIG 1 16.328 -3.378 -4.713 0.00 0.00 +0.016 C BRANCH 147 148 ATOM 148 C LIG 1 17.837 -3.589 -4.867 0.00 0.00 +0.078 C BRANCH 148 149 ATOM 149 N LIG 1 18.108 -4.863 -5.526 0.00 0.00 -0.330 NA ATOM 150 H LIG 1 17.662 -4.877 -6.439 0.00 0.00 +0.118 HD ATOM 151 H LIG 1 17.688 -5.625 -4.995 0.00 0.00 +0.118 HD ENDBRANCH 148 149 ENDBRANCH 147 148 ENDBRANCH 146 147 ENDBRANCH 145 146 ENDBRANCH 127 145 ENDBRANCH 125 126 ENDBRANCH 117 125 ENDBRANCH 115 116 ENDBRANCH 113 115 BRANCH 113 152 ATOM 152 C LIG 1 13.038 0.438 2.318 0.00 0.00 +0.143 C BRANCH 152 153 ATOM 153 C LIG 1 14.366 -0.067 2.847 0.00 0.00 -0.026 A ATOM 154 C LIG 1 15.186 -0.884 2.059 0.00 0.00 +0.054 A ATOM 155 C LIG 1 16.403 -1.287 2.568 0.00 0.00 +0.167 A ATOM 156 O LIG 1 17.311 -2.071 1.927 0.00 0.00 -0.453 OA ATOM 157 C LIG 1 18.375 -2.106 2.904 0.00 0.00 +0.466 C ATOM 158 O LIG 1 18.057 -1.402 4.122 0.00 0.00 -0.453 OA ATOM 159 C LIG 1 16.826 -0.910 3.819 0.00 0.00 +0.166 A ATOM 160 C LIG 1 16.054 -0.109 4.630 0.00 0.00 +0.050 A ATOM 161 C LIG 1 14.812 0.307 4.134 0.00 0.00 +0.009 A ENDBRANCH 152 153 ENDBRANCH 113 152 ENDBRANCH 111 112 ENDBRANCH 105 111 ENDBRANCH 103 104 ENDBRANCH 95 103 ENDBRANCH 93 94 ENDBRANCH 91 93 ENDBRANCH 90 91 ENDBRANCH 88 90 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 1 82 TORSDOF 69