REMARK Name = BDB006036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.818 2.019 -0.736 0.00 0.00 +0.035 A ATOM 2 C LIG 1 -2.436 1.714 -2.048 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -1.165 1.189 -2.325 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.254 0.955 -1.292 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -0.634 1.262 0.013 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -1.905 1.783 0.290 0.00 0.00 +0.025 A ENDROOT BRANCH 1 18 ATOM 7 C LIG 1 -7.303 2.937 2.534 0.00 0.00 +0.176 C ATOM 8 C LIG 1 -8.092 1.975 1.600 0.00 0.00 +0.238 C ATOM 9 O LIG 1 -7.947 0.746 1.635 0.00 0.00 -0.273 OA ATOM 10 N LIG 1 -9.024 2.505 0.730 0.00 0.00 -0.285 N ATOM 11 C LIG 1 -9.165 3.898 0.323 0.00 0.00 +0.078 C ATOM 12 C LIG 1 -10.549 3.964 -0.351 0.00 0.00 +0.025 C ATOM 13 C LIG 1 -11.310 2.796 0.265 0.00 0.00 +0.034 C ATOM 14 C LIG 1 -8.061 4.406 -0.635 0.00 0.00 +0.041 C ATOM 15 C LIG 1 -6.720 3.654 -0.665 0.00 0.00 +0.111 C ATOM 16 N LIG 1 -5.898 3.632 0.550 0.00 0.00 -0.283 N ATOM 17 C LIG 1 -4.684 2.933 0.655 0.00 0.00 +0.307 C ATOM 18 N LIG 1 -4.099 2.586 -0.542 0.00 0.00 -0.269 N ATOM 19 H LIG 1 -4.633 2.732 -1.381 0.00 0.00 +0.156 HD ATOM 20 O LIG 1 -4.212 2.677 1.761 0.00 0.00 -0.252 OA ATOM 21 C LIG 1 -10.228 1.728 0.408 0.00 0.00 +0.162 C ATOM 22 C LIG 1 -6.511 4.041 1.817 0.00 0.00 +0.141 C BRANCH 7 24 ATOM 23 C LIG 1 -6.894 1.430 4.456 0.00 0.00 +0.230 C ATOM 24 N LIG 1 -6.409 2.137 3.375 0.00 0.00 -0.301 N ATOM 25 H LIG 1 -5.518 1.881 2.951 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 -8.035 1.637 4.873 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -5.885 0.446 5.121 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -4.944 -0.249 4.133 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 -7.450 -1.454 5.258 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -6.572 -0.546 5.986 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -5.869 -1.093 6.483 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 7 24 BRANCH 21 32 ATOM 32 C LIG 1 -10.074 0.851 -0.852 0.00 0.00 +0.234 C ATOM 33 N LIG 1 -8.928 0.075 -0.862 0.00 0.00 -0.310 N ATOM 34 H LIG 1 -8.380 0.064 0.004 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 -10.951 0.758 -1.711 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 -8.765 -0.998 -1.791 0.00 0.00 +0.081 C ATOM 37 C LIG 1 -9.091 -2.414 -1.353 0.00 0.00 +0.044 C ATOM 38 C LIG 1 -7.672 -2.011 -1.659 0.00 0.00 +0.033 C BRANCH 37 39 ATOM 39 C LIG 1 -9.902 -3.289 -2.277 0.00 0.00 -0.007 A ATOM 40 C LIG 1 -9.429 -4.513 -2.766 0.00 0.00 +0.127 A ATOM 41 F LIG 1 -8.195 -4.925 -2.438 0.00 0.00 -0.205 F ATOM 42 C LIG 1 -10.201 -5.332 -3.590 0.00 0.00 +0.051 A ATOM 43 C LIG 1 -11.500 -4.953 -3.947 0.00 0.00 +0.058 A ATOM 44 C LIG 1 -11.993 -3.731 -3.470 0.00 0.00 +0.013 A ATOM 45 C LIG 1 -11.206 -2.917 -2.648 0.00 0.00 +0.007 A BRANCH 43 46 ATOM 46 C LIG 1 -12.331 -5.838 -4.842 0.00 0.00 +0.418 C ATOM 47 F LIG 1 -12.279 -7.150 -4.477 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -13.652 -5.508 -4.858 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -11.919 -5.793 -6.139 0.00 0.00 -0.166 F ENDBRANCH 43 46 ENDBRANCH 37 39 ENDBRANCH 33 36 ENDBRANCH 21 32 ENDBRANCH 1 18 BRANCH 4 50 ATOM 50 N LIG 1 1.028 0.471 -1.629 0.00 0.00 -0.269 N ATOM 51 H LIG 1 1.188 0.254 -2.600 0.00 0.00 +0.156 HD ATOM 52 C LIG 1 1.946 -0.076 -0.759 0.00 0.00 +0.307 C ATOM 53 N LIG 1 3.249 -0.180 -1.279 0.00 0.00 -0.283 N ATOM 54 C LIG 1 4.211 -0.815 -0.356 0.00 0.00 +0.141 C ATOM 55 C LIG 1 5.644 -1.056 -0.848 0.00 0.00 +0.176 C ATOM 56 C LIG 1 6.505 0.200 -0.622 0.00 0.00 +0.238 C ATOM 57 O LIG 1 6.943 0.516 0.485 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 6.795 0.914 -1.798 0.00 0.00 -0.285 N ATOM 59 C LIG 1 5.933 2.067 -2.060 0.00 0.00 +0.078 C ATOM 60 C LIG 1 6.625 3.244 -1.349 0.00 0.00 +0.025 C ATOM 61 C LIG 1 8.082 2.809 -1.161 0.00 0.00 +0.034 C ATOM 62 C LIG 1 4.452 1.958 -1.677 0.00 0.00 +0.041 C ATOM 63 C LIG 1 8.167 1.448 -1.849 0.00 0.00 +0.162 C ATOM 64 C LIG 1 3.764 0.740 -2.302 0.00 0.00 +0.111 C ATOM 65 O LIG 1 1.679 -0.460 0.377 0.00 0.00 -0.252 OA BRANCH 55 66 ATOM 66 N LIG 1 6.292 -2.098 -0.042 0.00 0.00 -0.301 N ATOM 67 H LIG 1 6.688 -1.786 0.841 0.00 0.00 +0.150 HD ATOM 68 C LIG 1 6.821 -3.233 -0.619 0.00 0.00 +0.230 C ATOM 69 O LIG 1 6.615 -3.549 -1.790 0.00 0.00 -0.274 OA BRANCH 68 70 ATOM 70 C LIG 1 7.670 -4.086 0.354 0.00 0.00 +0.137 C ATOM 71 C LIG 1 9.039 -3.438 0.544 0.00 0.00 +0.034 C BRANCH 70 72 ATOM 72 N LIG 1 7.864 -5.458 -0.166 0.00 0.00 -0.309 NA ATOM 73 H LIG 1 8.083 -5.367 -1.162 0.00 0.00 +0.122 HD ATOM 74 C LIG 1 6.653 -6.261 -0.037 0.00 0.00 +0.101 C ENDBRANCH 70 72 ENDBRANCH 68 70 ENDBRANCH 55 66 BRANCH 63 75 ATOM 75 C LIG 1 9.282 0.480 -1.385 0.00 0.00 +0.234 C ATOM 76 N LIG 1 10.467 1.085 -1.000 0.00 0.00 -0.310 N ATOM 77 H LIG 1 10.505 2.091 -0.900 0.00 0.00 +0.149 HD ATOM 78 O LIG 1 9.152 -0.743 -1.438 0.00 0.00 -0.274 OA BRANCH 76 79 ATOM 79 C LIG 1 11.571 0.325 -0.492 0.00 0.00 +0.081 C ATOM 80 C LIG 1 12.852 1.013 -0.054 0.00 0.00 +0.044 C ATOM 81 C LIG 1 12.822 0.161 -1.299 0.00 0.00 +0.033 C BRANCH 80 82 ATOM 82 C LIG 1 13.564 0.533 1.190 0.00 0.00 -0.007 A ATOM 83 C LIG 1 14.913 0.148 1.177 0.00 0.00 +0.127 A ATOM 84 F LIG 1 15.605 0.202 0.029 0.00 0.00 -0.205 F ATOM 85 C LIG 1 15.575 -0.295 2.324 0.00 0.00 +0.051 A ATOM 86 C LIG 1 14.898 -0.354 3.547 0.00 0.00 +0.058 A ATOM 87 C LIG 1 13.553 0.039 3.586 0.00 0.00 +0.013 A ATOM 88 C LIG 1 12.902 0.476 2.426 0.00 0.00 +0.007 A BRANCH 86 89 ATOM 89 C LIG 1 15.586 -0.845 4.796 0.00 0.00 +0.418 C ATOM 90 F LIG 1 16.935 -0.966 4.659 0.00 0.00 -0.166 F ATOM 91 F LIG 1 15.137 -2.068 5.189 0.00 0.00 -0.166 F ATOM 92 F LIG 1 15.392 -0.016 5.859 0.00 0.00 -0.166 F ENDBRANCH 86 89 ENDBRANCH 80 82 ENDBRANCH 76 79 ENDBRANCH 63 75 ENDBRANCH 4 50 TORSDOF 16