REMARK Name = BDB005192 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.153 -1.055 -0.118 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -2.149 0.483 -0.326 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.849 0.887 -1.611 0.00 0.00 -0.009 A ATOM 4 C LIG 1 -3.911 1.740 -1.311 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -4.736 2.275 -2.276 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -4.470 1.925 -3.600 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -3.408 1.064 -3.927 0.00 0.00 +0.020 A ATOM 8 CL LIG 1 -5.460 2.560 -4.858 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.983 1.946 0.056 0.00 0.00 -0.284 N ATOM 10 H LIG 1 -4.654 2.530 0.534 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 -2.586 0.535 -2.926 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -2.982 1.260 0.733 0.00 0.00 +0.230 C ATOM 13 O LIG 1 -2.812 1.300 1.940 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 -0.651 0.841 -0.248 0.00 0.00 +0.069 C ATOM 15 C LIG 1 -0.172 -0.128 0.846 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -0.932 -1.391 0.640 0.00 0.00 -0.301 NA ATOM 17 H LIG 1 -0.342 -2.015 0.074 0.00 0.00 +0.123 HD ENDROOT BRANCH 14 18 ATOM 18 C LIG 1 -0.308 2.321 -0.130 0.00 0.00 -0.004 A ATOM 19 C LIG 1 0.077 2.953 1.061 0.00 0.00 +0.145 A ATOM 20 F LIG 1 0.192 2.245 2.193 0.00 0.00 -0.204 F ATOM 21 C LIG 1 0.377 4.319 1.097 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 0.866 5.067 2.571 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 0.297 5.088 -0.060 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -0.072 4.484 -1.258 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.366 3.117 -1.292 0.00 0.00 +0.007 A ENDBRANCH 14 18 BRANCH 15 26 ATOM 26 C LIG 1 1.331 -0.407 0.693 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.124 0.238 1.614 0.00 0.00 -0.311 N ATOM 28 H LIG 1 1.665 0.845 2.287 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.760 -1.134 -0.201 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.579 0.217 1.616 0.00 0.00 +0.073 C ATOM 31 C LIG 1 4.160 1.002 0.430 0.00 0.00 +0.025 C ATOM 32 C LIG 1 5.677 0.835 0.374 0.00 0.00 +0.036 C ATOM 33 C LIG 1 6.093 -0.636 0.165 0.00 0.00 +0.063 C ATOM 34 C LIG 1 7.381 -0.938 0.938 0.00 0.00 +0.041 C ATOM 35 C LIG 1 4.976 -1.629 0.536 0.00 0.00 +0.036 C ATOM 36 C LIG 1 4.176 -1.196 1.762 0.00 0.00 +0.025 C BRANCH 33 37 ATOM 37 O LIG 1 6.378 -0.837 -1.225 0.00 0.00 -0.389 OA ATOM 38 H LIG 1 7.117 -0.256 -1.472 0.00 0.00 +0.210 HD ENDBRANCH 33 37 ENDBRANCH 27 30 ENDBRANCH 15 26 BRANCH 1 39 ATOM 39 C LIG 1 -3.426 -1.625 0.542 0.00 0.00 +0.026 C BRANCH 39 41 ATOM 40 C LIG 1 -2.574 -3.975 1.165 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -3.669 -3.162 0.458 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -5.012 -3.461 1.159 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -3.779 -3.626 -1.005 0.00 0.00 +0.010 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 6