REMARK Name = BDB059595 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.930 -1.089 -0.520 0.00 0.00 +0.064 A ATOM 2 C LIG 1 -3.001 -0.189 -0.474 0.00 0.00 +0.061 A ATOM 3 C LIG 1 -2.796 1.180 -0.678 0.00 0.00 +0.133 A ATOM 4 C LIG 1 -1.504 1.644 -0.930 0.00 0.00 +0.070 A ATOM 5 C LIG 1 -0.435 0.742 -0.987 0.00 0.00 +0.052 A ATOM 6 C LIG 1 -0.640 -0.619 -0.777 0.00 0.00 +0.039 A ENDROOT BRANCH 1 8 ATOM 7 O LIG 1 -3.301 -3.011 -0.065 0.00 0.00 -0.245 OA ATOM 8 C LIG 1 -2.209 -2.526 -0.292 0.00 0.00 +0.337 C BRANCH 8 9 ATOM 9 O LIG 1 -1.104 -3.288 -0.364 0.00 0.00 -0.477 OA ATOM 10 H LIG 1 -1.430 -4.196 -0.185 0.00 0.00 +0.295 HD ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 5 11 ATOM 11 N LIG 1 0.885 1.232 -1.192 0.00 0.00 -0.216 N ATOM 12 H LIG 1 1.027 1.932 -1.921 0.00 0.00 +0.174 HD BRANCH 11 13 ATOM 13 S LIG 1 1.817 1.589 0.174 0.00 0.00 +0.076 S ATOM 14 O LIG 1 0.947 2.046 1.238 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 2.926 2.395 -0.289 0.00 0.00 -0.150 OA BRANCH 13 16 ATOM 16 C LIG 1 2.459 0.012 0.640 0.00 0.00 +0.151 A ATOM 17 C LIG 1 1.999 -0.655 1.778 0.00 0.00 +0.143 A ATOM 18 C LIG 1 2.526 -1.905 2.102 0.00 0.00 +0.048 A ATOM 19 C LIG 1 3.515 -2.482 1.303 0.00 0.00 +0.019 A ATOM 20 C LIG 1 3.979 -1.802 0.178 0.00 0.00 +0.020 A ATOM 21 BR LIG 1 5.320 -2.582 -0.902 0.00 0.00 -0.050 Br ATOM 22 C LIG 1 3.461 -0.554 -0.159 0.00 0.00 +0.047 A BRANCH 17 23 ATOM 23 O LIG 1 1.038 -0.187 2.628 0.00 0.00 -0.505 OA ATOM 24 H LIG 1 0.794 0.739 2.406 0.00 0.00 +0.292 HD ENDBRANCH 17 23 ENDBRANCH 13 16 ENDBRANCH 11 13 ENDBRANCH 5 11 BRANCH 3 25 ATOM 25 O LIG 1 -3.931 1.936 -0.599 0.00 0.00 -0.406 OA BRANCH 25 26 ATOM 26 C LIG 1 -3.819 3.334 -0.813 0.00 0.00 +0.575 C ATOM 27 F LIG 1 -3.329 3.594 -2.044 0.00 0.00 -0.133 F ATOM 28 F LIG 1 -5.046 3.889 -0.721 0.00 0.00 -0.133 F ATOM 29 F LIG 1 -3.024 3.903 0.116 0.00 0.00 -0.133 F ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 8