REMARK Name = BDB059553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.975 -1.053 0.736 0.00 0.00 +0.091 A ATOM 2 C LIG 1 -3.678 0.124 1.025 0.00 0.00 +0.050 A ATOM 3 C LIG 1 -2.985 1.301 1.307 0.00 0.00 +0.110 A ATOM 4 C LIG 1 -1.589 1.319 1.284 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -0.870 0.150 0.976 0.00 0.00 +0.051 A ATOM 6 C LIG 1 -1.574 -1.037 0.719 0.00 0.00 +0.051 A ENDROOT BRANCH 3 7 ATOM 7 S LIG 1 -1.001 5.200 2.240 0.00 0.00 +0.312 S ATOM 8 F LIG 1 -1.723 0.165 -2.376 0.00 0.00 -0.093 F ATOM 9 F LIG 1 -1.722 0.165 -2.376 0.00 0.00 -0.093 F ATOM 10 F LIG 1 -1.722 0.163 -2.377 0.00 0.00 -0.093 F ATOM 11 F LIG 1 -2.144 -1.044 4.082 0.00 0.00 -0.093 F ATOM 12 F LIG 1 -1.723 0.165 -2.377 0.00 0.00 -0.093 F ENDBRANCH 3 7 BRANCH 1 14 ATOM 13 C LIG 1 -3.895 -2.716 -1.431 0.00 0.00 +0.200 C ATOM 14 S LIG 1 -3.839 -2.533 0.337 0.00 0.00 -0.006 S ATOM 15 O LIG 1 -5.240 -2.476 0.878 0.00 0.00 -0.170 OA ATOM 16 O LIG 1 -3.132 -3.711 0.946 0.00 0.00 -0.170 OA ENDBRANCH 1 14 BRANCH 5 17 ATOM 17 N LIG 1 0.566 0.140 0.920 0.00 0.00 -0.216 N ATOM 18 H LIG 1 1.065 -0.777 0.879 0.00 0.00 +0.174 HD BRANCH 17 19 ATOM 19 S LIG 1 1.523 1.570 0.703 0.00 0.00 +0.076 S ATOM 20 O LIG 1 1.621 2.300 2.014 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 0.890 2.472 -0.320 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 C LIG 1 3.132 1.108 0.135 0.00 0.00 +0.151 A ATOM 23 C LIG 1 3.314 0.407 -1.082 0.00 0.00 +0.143 A ATOM 24 C LIG 1 4.606 0.057 -1.492 0.00 0.00 +0.048 A ATOM 25 C LIG 1 5.714 0.391 -0.712 0.00 0.00 +0.019 A ATOM 26 C LIG 1 5.540 1.081 0.489 0.00 0.00 +0.020 A ATOM 27 BR LIG 1 7.057 1.538 1.556 0.00 0.00 -0.050 Br ATOM 28 C LIG 1 4.256 1.438 0.911 0.00 0.00 +0.047 A BRANCH 23 29 ATOM 29 O LIG 1 2.244 0.045 -1.903 0.00 0.00 -0.505 OA ATOM 30 H LIG 1 1.279 0.258 -1.688 0.00 0.00 +0.292 HD ENDBRANCH 23 29 ENDBRANCH 19 22 ENDBRANCH 17 19 ENDBRANCH 5 17 TORSDOF 6