REMARK Name = BDB059567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.820 -1.881 -1.038 0.00 0.00 -0.213 N ATOM 2 H LIG 1 -0.886 -2.887 -0.766 0.00 0.00 +0.174 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 0.470 -1.304 -1.312 0.00 0.00 +0.091 A ATOM 4 C LIG 1 1.640 -1.987 -0.921 0.00 0.00 +0.139 A ATOM 5 C LIG 1 2.900 -1.433 -1.192 0.00 0.00 +0.049 A ATOM 6 C LIG 1 3.002 -0.206 -1.851 0.00 0.00 +0.027 A ATOM 7 C LIG 1 1.850 0.471 -2.246 0.00 0.00 +0.108 A ATOM 8 C LIG 1 0.591 -0.072 -1.984 0.00 0.00 +0.051 A BRANCH 7 9 ATOM 9 S LIG 1 3.613 1.045 -2.510 0.00 0.00 +0.312 S ATOM 10 F LIG 1 1.541 1.159 1.013 0.00 0.00 -0.093 F ATOM 11 F LIG 1 1.541 1.159 1.013 0.00 0.00 -0.093 F ATOM 12 F LIG 1 1.541 1.159 1.013 0.00 0.00 -0.093 F ATOM 13 F LIG 1 -0.805 -2.302 -4.337 0.00 0.00 -0.093 F ATOM 14 F LIG 1 1.541 1.159 1.013 0.00 0.00 -0.093 F ENDBRANCH 7 9 BRANCH 4 15 ATOM 15 O LIG 1 1.547 -3.210 -0.257 0.00 0.00 -0.505 OA ATOM 16 H LIG 1 2.373 -3.718 0.037 0.00 0.00 +0.292 HD ENDBRANCH 4 15 ENDBRANCH 1 3 BRANCH 1 18 ATOM 17 O LIG 1 -3.377 -1.812 -0.368 0.00 0.00 -0.150 OA ATOM 18 S LIG 1 -2.276 -0.946 -0.911 0.00 0.00 +0.076 S ATOM 19 O LIG 1 -2.682 -0.458 -2.274 0.00 0.00 -0.150 OA BRANCH 18 20 ATOM 20 C LIG 1 -2.017 0.403 0.197 0.00 0.00 +0.151 A ATOM 21 C LIG 1 -1.736 0.160 1.554 0.00 0.00 +0.143 A ATOM 22 C LIG 1 -1.526 1.238 2.425 0.00 0.00 +0.048 A ATOM 23 C LIG 1 -1.580 2.550 1.948 0.00 0.00 +0.019 A ATOM 24 C LIG 1 -1.848 2.793 0.599 0.00 0.00 +0.020 A ATOM 25 BR LIG 1 -1.909 4.587 -0.055 0.00 0.00 -0.050 Br ATOM 26 C LIG 1 -2.070 1.724 -0.274 0.00 0.00 +0.047 A BRANCH 21 27 ATOM 27 O LIG 1 -1.662 -1.148 2.031 0.00 0.00 -0.505 OA ATOM 28 H LIG 1 -1.456 -1.347 3.003 0.00 0.00 +0.292 HD ENDBRANCH 21 27 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 6