REMARK Name = BDB054597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.273 -0.648 1.707 0.00 0.00 +0.124 A ATOM 2 C LIG 1 -0.661 -0.251 0.746 0.00 0.00 +0.092 A ATOM 3 C LIG 1 -0.504 0.965 0.065 0.00 0.00 +0.137 A ATOM 4 C LIG 1 0.595 1.803 0.318 0.00 0.00 -0.004 A ATOM 5 C LIG 1 1.522 1.401 1.296 0.00 0.00 +0.011 A ATOM 6 C LIG 1 1.361 0.184 1.982 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.007 -1.849 2.311 0.00 0.00 -0.490 OA BRANCH 7 8 ATOM 8 C LIG 1 1.096 -2.481 2.997 0.00 0.00 +0.257 C BRANCH 8 9 ATOM 9 C LIG 1 0.627 -3.850 3.514 0.00 0.00 +0.200 C BRANCH 9 11 ATOM 10 C LIG 1 0.465 -3.612 5.878 0.00 0.00 +0.194 C ATOM 11 O LIG 1 -0.247 -3.719 4.644 0.00 0.00 -0.380 OA ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 12 ATOM 12 O LIG 1 -1.373 1.238 -0.962 0.00 0.00 -0.436 OA BRANCH 12 13 ATOM 13 C LIG 1 -2.520 1.964 -0.647 0.00 0.00 +0.239 A ATOM 14 C LIG 1 -3.466 2.134 -1.655 0.00 0.00 +0.103 A ATOM 15 CL LIG 1 -3.307 1.404 -3.210 0.00 0.00 -0.078 Cl ATOM 16 C LIG 1 -4.582 2.933 -1.384 0.00 0.00 +0.039 A ATOM 17 C LIG 1 -4.721 3.538 -0.128 0.00 0.00 +0.074 A ATOM 18 C LIG 1 -3.727 3.308 0.811 0.00 0.00 +0.127 A ATOM 19 N LIG 1 -2.635 2.535 0.582 0.00 0.00 -0.219 NA BRANCH 17 20 ATOM 20 C LIG 1 -5.886 4.426 0.193 0.00 0.00 +0.419 C ATOM 21 F LIG 1 -5.704 5.177 1.315 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -7.035 3.725 0.398 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -6.157 5.311 -0.805 0.00 0.00 -0.166 F ENDBRANCH 17 20 ENDBRANCH 12 13 ENDBRANCH 3 12 BRANCH 4 24 ATOM 24 C LIG 1 0.826 3.080 -0.460 0.00 0.00 +0.048 C BRANCH 24 25 ATOM 25 C LIG 1 1.866 2.922 -1.560 0.00 0.00 +0.102 C BRANCH 25 26 ATOM 26 C LIG 1 1.334 2.121 -2.727 0.00 0.00 +0.232 C ATOM 27 N LIG 1 1.493 0.740 -2.592 0.00 0.00 -0.185 N ATOM 28 H LIG 1 1.848 0.347 -1.727 0.00 0.00 +0.177 HD ATOM 29 O LIG 1 0.820 2.650 -3.696 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 S LIG 1 1.154 -0.360 -3.795 0.00 0.00 +0.074 S ATOM 31 O LIG 1 -0.274 -0.602 -3.828 0.00 0.00 -0.150 OA ATOM 32 O LIG 1 1.924 -0.029 -4.977 0.00 0.00 -0.150 OA BRANCH 30 33 ATOM 33 C LIG 1 1.912 -1.812 -3.086 0.00 0.00 +0.109 A ATOM 34 C LIG 1 1.131 -2.771 -2.436 0.00 0.00 +0.029 A ATOM 35 C LIG 1 1.755 -3.879 -1.858 0.00 0.00 +0.002 A ATOM 36 C LIG 1 3.147 -4.018 -1.925 0.00 0.00 +0.000 A ATOM 37 C LIG 1 3.921 -3.055 -2.577 0.00 0.00 +0.002 A ATOM 38 C LIG 1 3.303 -1.953 -3.168 0.00 0.00 +0.029 A ENDBRANCH 30 33 ENDBRANCH 27 30 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 12