REMARK Name = BDB010682 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.718 -2.027 0.617 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.959 -1.011 0.056 0.00 0.00 -0.314 N ATOM 3 C LIG 1 0.357 -1.246 0.376 0.00 0.00 +0.151 A ATOM 4 C LIG 1 0.330 -2.391 1.144 0.00 0.00 +0.186 A ATOM 5 N LIG 1 1.421 -2.968 1.676 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.550 -2.295 1.363 0.00 0.00 +0.244 A ATOM 7 N LIG 1 2.678 -1.179 0.615 0.00 0.00 -0.185 NA ATOM 8 C LIG 1 1.564 -0.630 0.112 0.00 0.00 +0.245 A ATOM 9 N LIG 1 -0.937 -2.869 1.275 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -5.529 -4.908 -0.817 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -5.027 -3.627 -0.218 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -3.650 -3.410 -0.061 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.163 -2.205 0.466 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -4.077 -1.220 0.858 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -5.448 -1.421 0.691 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.920 -2.614 0.145 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 3.806 -2.896 1.935 0.00 0.00 +0.375 C ATOM 18 O LIG 1 4.936 -2.460 1.790 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 3.527 -4.017 2.658 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 2.557 -4.194 2.650 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 2 21 ATOM 21 C LIG 1 -1.435 0.065 -0.806 0.00 0.00 +0.159 C BRANCH 21 22 ATOM 22 C LIG 1 -1.338 1.442 -0.183 0.00 0.00 -0.028 A ATOM 23 C LIG 1 -1.157 2.548 -1.029 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -1.073 3.843 -0.511 0.00 0.00 +0.013 A ATOM 25 C LIG 1 -1.188 4.068 0.867 0.00 0.00 +0.055 A ATOM 26 C LIG 1 -1.379 2.968 1.714 0.00 0.00 +0.013 A ATOM 27 C LIG 1 -1.462 1.672 1.195 0.00 0.00 +0.006 A BRANCH 25 28 ATOM 28 C LIG 1 -1.070 5.463 1.430 0.00 0.00 +0.417 C ATOM 29 F LIG 1 0.220 5.800 1.705 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -1.759 5.631 2.593 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.535 6.421 0.582 0.00 0.00 -0.166 F ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 2 21 BRANCH 8 32 ATOM 32 O LIG 1 1.623 0.471 -0.701 0.00 0.00 -0.472 OA BRANCH 32 33 ATOM 33 C LIG 1 2.745 1.364 -0.579 0.00 0.00 +0.175 C ATOM 34 C LIG 1 2.973 1.887 0.837 0.00 0.00 +0.052 C BRANCH 33 35 ATOM 35 C LIG 1 4.015 0.786 -1.198 0.00 0.00 +0.029 C ATOM 36 C LIG 1 3.921 0.360 -2.689 0.00 0.00 +0.007 C ATOM 37 C LIG 1 5.363 0.879 -2.856 0.00 0.00 +0.001 C ATOM 38 C LIG 1 5.086 1.815 -1.662 0.00 0.00 +0.007 C ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 9