REMARK Name = BDB037599 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.056 -2.395 -0.001 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.903 -1.319 -0.314 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.537 0.012 -0.226 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.694 0.778 -0.547 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.725 -0.052 -0.781 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.849 0.440 0.120 0.00 0.00 +0.084 C ATOM 7 C LIG 1 1.823 -0.707 -0.220 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.209 -1.302 -0.748 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.298 -2.082 0.257 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.077 -2.891 0.779 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.791 2.259 -0.605 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.967 2.874 -1.023 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -4.216 2.257 -1.482 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -5.219 3.420 -1.439 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -4.360 4.641 -1.746 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -3.059 4.325 -1.026 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -0.826 2.959 -0.293 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -4.101 1.730 -2.862 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -4.027 1.338 -3.954 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 6 20 ATOM 20 C LIG 1 0.847 0.872 1.586 0.00 0.00 -0.037 A ATOM 21 C LIG 1 0.407 0.057 2.645 0.00 0.00 +0.007 A ATOM 22 C LIG 1 0.471 0.503 3.968 0.00 0.00 +0.038 A ATOM 23 C LIG 1 0.978 1.765 4.245 0.00 0.00 +0.123 A ATOM 24 F LIG 1 1.038 2.188 5.515 0.00 0.00 -0.205 F ATOM 25 C LIG 1 1.424 2.591 3.225 0.00 0.00 +0.038 A ATOM 26 C LIG 1 1.361 2.145 1.904 0.00 0.00 +0.007 A ENDBRANCH 6 20 BRANCH 8 27 ATOM 27 C LIG 1 -3.030 -2.384 -1.284 0.00 0.00 +0.114 C ATOM 28 C LIG 1 -3.815 -1.993 -2.549 0.00 0.00 +0.055 C ATOM 29 C LIG 1 -4.648 -3.172 -3.026 0.00 0.00 +0.162 C ATOM 30 O LIG 1 -5.526 -3.612 -1.990 0.00 0.00 -0.380 OA ATOM 31 C LIG 1 -4.832 -4.057 -0.829 0.00 0.00 +0.162 C ATOM 32 C LIG 1 -3.999 -2.932 -0.233 0.00 0.00 +0.055 C ENDBRANCH 8 27 BRANCH 7 33 ATOM 33 N LIG 1 3.177 -0.513 0.304 0.00 0.00 -0.299 N ATOM 34 H LIG 1 3.545 -1.268 0.875 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 4.010 0.462 -0.186 0.00 0.00 +0.245 C ATOM 36 O LIG 1 3.680 1.232 -1.080 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 5.373 0.533 0.406 0.00 0.00 +0.037 A ATOM 38 C LIG 1 6.409 1.072 -0.369 0.00 0.00 +0.025 A ATOM 39 C LIG 1 7.712 1.173 0.145 0.00 0.00 +0.056 A ATOM 40 C LIG 1 7.961 0.719 1.450 0.00 0.00 +0.012 A ATOM 41 C LIG 1 6.928 0.198 2.231 0.00 0.00 +0.001 A ATOM 42 C LIG 1 5.634 0.109 1.714 0.00 0.00 +0.013 A BRANCH 39 43 ATOM 43 C LIG 1 8.826 1.726 -0.708 0.00 0.00 +0.417 C ATOM 44 F LIG 1 9.877 2.197 0.021 0.00 0.00 -0.166 F ATOM 45 F LIG 1 9.346 0.790 -1.548 0.00 0.00 -0.166 F ATOM 46 F LIG 1 8.430 2.762 -1.498 0.00 0.00 -0.166 F ENDBRANCH 39 43 ENDBRANCH 35 37 ENDBRANCH 7 33 BRANCH 1 48 ATOM 47 C LIG 1 -0.833 -3.801 1.887 0.00 0.00 +0.025 C ATOM 48 C LIG 1 -0.484 -3.733 0.406 0.00 0.00 +0.112 C ENDBRANCH 1 48 TORSDOF 8