REMARK Name = BDB033502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.278 1.451 0.294 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -1.176 0.405 0.043 0.00 0.00 +0.073 A ATOM 3 C LIG 1 -2.010 -0.125 1.034 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -2.771 -1.159 0.421 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -2.405 -1.229 -0.903 0.00 0.00 +0.104 A ATOM 6 CL LIG 1 -3.932 -2.133 1.188 0.00 0.00 -0.081 Cl ATOM 7 C LIG 1 -1.931 0.426 2.326 0.00 0.00 +0.134 A ATOM 8 F LIG 1 -2.703 -0.037 3.319 0.00 0.00 -0.205 F ATOM 9 C LIG 1 -1.045 1.471 2.596 0.00 0.00 +0.041 A ATOM 10 N LIG 1 -1.452 -0.273 -1.125 0.00 0.00 -0.358 N ATOM 11 H LIG 1 -1.008 -0.077 -2.013 0.00 0.00 +0.165 HD ATOM 12 C LIG 1 -0.225 1.977 1.590 0.00 0.00 +0.029 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 0.596 1.916 -0.737 0.00 0.00 -0.214 N ATOM 14 H LIG 1 0.665 2.936 -0.758 0.00 0.00 +0.174 HD BRANCH 13 16 ATOM 15 O LIG 1 2.705 1.562 0.673 0.00 0.00 -0.149 OA ATOM 16 S LIG 1 2.199 1.333 -0.663 0.00 0.00 +0.080 S ATOM 17 O LIG 1 2.885 1.869 -1.818 0.00 0.00 -0.149 OA BRANCH 16 18 ATOM 18 C LIG 1 2.180 -0.413 -0.862 0.00 0.00 +0.165 A ATOM 19 S LIG 1 1.815 -1.041 -2.413 0.00 0.00 -0.055 S ATOM 20 C LIG 1 1.987 -2.630 -1.790 0.00 0.00 +0.157 A ATOM 21 N LIG 1 2.281 -2.723 -0.512 0.00 0.00 -0.254 NA ATOM 22 C LIG 1 2.397 -1.451 0.019 0.00 0.00 +0.147 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 1 13 TORSDOF 3