REMARK  Name = BDB052546
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.908  -0.781   1.075  0.00  0.00    +0.028 C 
ATOM      2  C   LIG    1       -0.166  -0.814   0.274  0.00  0.00    +0.080 C 
ATOM      3  C   LIG    1       -1.500  -1.248   0.768  0.00  0.00    +0.261 C 
ATOM      4  O   LIG    1       -1.708  -1.616   1.916  0.00  0.00    -0.269 OA
ATOM      5  N   LIG    1       -2.425  -1.179  -0.245  0.00  0.00    -0.224 N 
ATOM      6  C   LIG    1       -1.966  -0.812  -1.480  0.00  0.00    +0.286 C 
ATOM      7  O   LIG    1       -2.592  -0.765  -2.525  0.00  0.00    -0.262 OA
ATOM      8  S   LIG    1       -0.256  -0.424  -1.397  0.00  0.00    -0.026 S 
ENDROOT
BRANCH   1  12
ATOM      9  C   LIG    1        4.855   0.346  -0.054  0.00  0.00    +0.088 A 
ATOM     10  C   LIG    1        3.847   1.313  -0.036  0.00  0.00    +0.027 A 
ATOM     11  C   LIG    1        2.550   0.946   0.329  0.00  0.00    +0.010 A 
ATOM     12  C   LIG    1        2.261  -0.380   0.678  0.00  0.00    -0.024 A 
ATOM     13  C   LIG    1        3.287  -1.334   0.682  0.00  0.00    +0.010 A 
ATOM     14  C   LIG    1        4.586  -0.974   0.318  0.00  0.00    +0.027 A 
BRANCH   9  16
ATOM     15  C   LIG    1        6.521   0.600  -2.268  0.00  0.00    +0.200 C 
ATOM     16  S   LIG    1        6.508   0.813  -0.508  0.00  0.00    -0.006 S 
ATOM     17  O   LIG    1        6.657   2.227  -0.221  0.00  0.00    -0.170 OA
ATOM     18  O   LIG    1        7.413  -0.163   0.071  0.00  0.00    -0.170 OA
ENDBRANCH   9  16
ENDBRANCH   1  12
BRANCH   5  19
ATOM     19  C   LIG    1       -3.816  -1.542  -0.034  0.00  0.00    +0.153 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -4.683  -0.341   0.287  0.00  0.00    -0.016 A 
ATOM     21  C   LIG    1       -5.649   0.186  -0.588  0.00  0.00    +0.023 A 
ATOM     22 BR   LIG    1       -6.040  -0.575  -2.284  0.00  0.00    -0.050 Br
ATOM     23  C   LIG    1       -6.399   1.313  -0.225  0.00  0.00    +0.015 A 
ATOM     24  C   LIG    1       -6.205   1.924   1.012  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1       -5.266   1.408   1.896  0.00  0.00    +0.000 A 
ATOM     26  C   LIG    1       -4.515   0.287   1.539  0.00  0.00    +0.006 A 
ENDBRANCH  19  20
ENDBRANCH   5  19
TORSDOF 4