REMARK Name = BDB003041 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.742 -0.152 -1.930 0.00 0.00 -0.184 N ATOM 2 H LIG 1 -1.241 0.003 -2.797 0.00 0.00 +0.177 HD ENDROOT BRANCH 1 9 ATOM 3 C LIG 1 -3.595 0.336 0.038 0.00 0.00 +0.238 A ATOM 4 C LIG 1 -3.147 0.171 1.341 0.00 0.00 +0.123 A ATOM 5 CL LIG 1 -4.187 0.364 2.700 0.00 0.00 -0.076 Cl ATOM 6 C LIG 1 -1.805 -0.149 1.471 0.00 0.00 +0.065 A ATOM 7 C LIG 1 -1.158 -0.343 2.811 0.00 0.00 +0.067 C ATOM 8 N LIG 1 -0.992 -0.296 0.397 0.00 0.00 -0.217 NA ATOM 9 C LIG 1 -1.554 -0.163 -0.804 0.00 0.00 +0.238 A ATOM 10 N LIG 1 -2.812 0.197 -1.053 0.00 0.00 -0.177 NA BRANCH 3 12 ATOM 11 C LIG 1 -5.312 0.794 -1.508 0.00 0.00 +0.279 C ATOM 12 O LIG 1 -4.925 0.676 -0.144 0.00 0.00 -0.479 OA ENDBRANCH 3 12 ENDBRANCH 1 9 BRANCH 1 13 ATOM 13 S LIG 1 0.425 -1.331 -2.042 0.00 0.00 +0.075 S ATOM 14 O LIG 1 -0.067 -2.564 -1.464 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 0.879 -1.304 -3.418 0.00 0.00 -0.150 OA BRANCH 13 16 ATOM 16 C LIG 1 1.761 -0.704 -1.056 0.00 0.00 +0.109 A ATOM 17 C LIG 1 2.495 0.391 -1.520 0.00 0.00 +0.029 A ATOM 18 C LIG 1 3.563 0.874 -0.761 0.00 0.00 +0.005 A ATOM 19 C LIG 1 3.899 0.269 0.458 0.00 0.00 -0.050 A ATOM 20 C LIG 1 5.069 0.769 1.254 0.00 0.00 +0.044 C ATOM 21 C LIG 1 3.170 -0.845 0.897 0.00 0.00 +0.005 A ATOM 22 C LIG 1 2.102 -1.334 0.143 0.00 0.00 +0.029 A ENDBRANCH 13 16 ENDBRANCH 1 13 TORSDOF 4