REMARK Name = BDB027359 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.328 -0.667 -0.322 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -1.164 0.237 0.352 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -2.279 -0.254 1.061 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.542 -1.621 1.105 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -1.745 -2.504 0.461 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 -0.683 -2.014 -0.225 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.692 -2.206 1.825 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.275 -3.410 1.381 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -5.359 -3.974 2.050 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -5.890 -5.117 1.596 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -5.886 -3.359 3.175 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -6.928 -3.901 3.819 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.334 -2.176 3.647 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -4.244 -1.606 2.977 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 17 ATOM 15 C LIG 1 3.318 -0.665 -0.822 0.00 0.00 +0.075 C ATOM 16 C LIG 1 2.019 -0.065 -0.187 0.00 0.00 +0.133 C ATOM 17 N LIG 1 0.795 -0.217 -1.022 0.00 0.00 -0.326 N ATOM 18 C LIG 1 0.972 -0.682 -2.404 0.00 0.00 +0.105 C ATOM 19 C LIG 1 1.875 -1.908 -2.535 0.00 0.00 +0.021 C ATOM 20 C LIG 1 2.949 -2.024 -1.449 0.00 0.00 +0.031 C BRANCH 15 23 ATOM 21 C LIG 1 5.910 0.476 1.566 0.00 0.00 +0.215 A ATOM 22 N LIG 1 4.971 0.465 0.595 0.00 0.00 -0.216 NA ATOM 23 C LIG 1 4.382 -0.727 0.288 0.00 0.00 +0.066 A ATOM 24 C LIG 1 4.726 -1.903 0.954 0.00 0.00 +0.025 A ATOM 25 C LIG 1 5.697 -1.859 1.953 0.00 0.00 +0.007 A ATOM 26 C LIG 1 6.302 -0.649 2.266 0.00 0.00 +0.067 A BRANCH 21 28 ATOM 27 C LIG 1 6.089 2.771 1.144 0.00 0.00 +0.279 C ATOM 28 O LIG 1 6.535 1.658 1.910 0.00 0.00 -0.480 OA ENDBRANCH 21 28 ENDBRANCH 15 23 BRANCH 15 29 ATOM 29 N LIG 1 3.835 0.204 -1.923 0.00 0.00 -0.319 NA ATOM 30 H LIG 1 4.716 -0.195 -2.248 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 4.119 1.081 -1.474 0.00 0.00 +0.119 HD ENDBRANCH 15 29 ENDBRANCH 1 17 BRANCH 2 32 ATOM 32 C LIG 1 -0.958 1.730 0.277 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 -1.703 2.311 -0.822 0.00 0.00 -0.310 N ATOM 34 C LIG 1 -2.970 2.823 -0.760 0.00 0.00 +0.166 A ATOM 35 C LIG 1 -3.220 3.298 -2.038 0.00 0.00 +0.147 A ATOM 36 C LIG 1 -4.479 3.883 -2.256 0.00 0.00 +0.147 A ATOM 37 N LIG 1 -5.358 3.927 -1.229 0.00 0.00 -0.219 NA ATOM 38 C LIG 1 -4.972 3.431 -0.034 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -2.137 3.081 -2.866 0.00 0.00 -0.231 NA ATOM 40 N LIG 1 -3.796 2.859 0.300 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 -1.242 2.494 -2.099 0.00 0.00 +0.202 A BRANCH 36 42 ATOM 42 N LIG 1 -4.874 4.403 -3.483 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -5.880 4.426 -3.578 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -4.334 4.039 -4.261 0.00 0.00 +0.144 HD ENDBRANCH 36 42 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 8