REMARK Name = BDB059587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.982 0.869 -0.116 0.00 0.00 +0.091 A ATOM 2 C LIG 1 -3.642 -0.287 -0.548 0.00 0.00 +0.050 A ATOM 3 C LIG 1 -2.908 -1.398 -0.964 0.00 0.00 +0.110 A ATOM 4 C LIG 1 -1.513 -1.366 -0.951 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -0.834 -0.211 -0.518 0.00 0.00 +0.051 A ATOM 6 C LIG 1 -1.580 0.907 -0.114 0.00 0.00 +0.051 A ENDROOT BRANCH 3 7 ATOM 7 S LIG 1 -4.061 -2.268 -1.295 0.00 0.00 +0.312 S ATOM 8 F LIG 1 -1.325 -1.239 2.618 0.00 0.00 -0.093 F ATOM 9 F LIG 1 -1.325 -1.239 2.618 0.00 0.00 -0.093 F ATOM 10 F LIG 1 -2.272 1.445 -3.409 0.00 0.00 -0.093 F ATOM 11 F LIG 1 -1.325 -1.239 2.618 0.00 0.00 -0.093 F ATOM 12 F LIG 1 -1.325 -1.239 2.618 0.00 0.00 -0.093 F ENDBRANCH 3 7 BRANCH 1 14 ATOM 13 C LIG 1 -4.105 3.381 -0.988 0.00 0.00 +0.200 C ATOM 14 S LIG 1 -3.902 2.280 0.393 0.00 0.00 -0.006 S ATOM 15 O LIG 1 -5.253 1.856 0.899 0.00 0.00 -0.170 OA ATOM 16 O LIG 1 -3.173 2.988 1.501 0.00 0.00 -0.170 OA ENDBRANCH 1 14 BRANCH 5 17 ATOM 17 N LIG 1 0.602 -0.146 -0.483 0.00 0.00 -0.216 N ATOM 18 H LIG 1 1.063 0.776 -0.316 0.00 0.00 +0.174 HD BRANCH 17 19 ATOM 19 S LIG 1 1.627 -1.545 -0.529 0.00 0.00 +0.076 S ATOM 20 O LIG 1 1.108 -2.603 0.404 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 1.653 -2.089 -1.931 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 C LIG 1 3.258 -1.086 -0.021 0.00 0.00 +0.152 A ATOM 23 C LIG 1 3.509 -0.547 1.264 0.00 0.00 +0.162 A ATOM 24 C LIG 1 4.820 -0.193 1.622 0.00 0.00 +0.085 A ATOM 25 CL LIG 1 5.160 0.478 3.210 0.00 0.00 -0.080 Cl ATOM 26 C LIG 1 5.872 -0.369 0.719 0.00 0.00 +0.039 A ATOM 27 C LIG 1 5.625 -0.900 -0.548 0.00 0.00 +0.021 A ATOM 28 BR LIG 1 7.067 -1.138 -1.779 0.00 0.00 -0.050 Br ATOM 29 C LIG 1 4.326 -1.256 -0.917 0.00 0.00 +0.048 A BRANCH 23 30 ATOM 30 O LIG 1 2.489 -0.352 2.198 0.00 0.00 -0.503 OA ATOM 31 H LIG 1 1.520 -0.579 2.023 0.00 0.00 +0.292 HD ENDBRANCH 23 30 ENDBRANCH 19 22 ENDBRANCH 17 19 ENDBRANCH 5 17 TORSDOF 6