REMARK  Name = BDB046187
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.020  -3.054  -1.110  0.00  0.00    +0.230 C 
ENDROOT
BRANCH   1   2
ATOM      2  O   LIG    1       -0.765  -2.393  -2.117  0.00  0.00    -0.492 OA
BRANCH   2  11
ATOM      3  C   LIG    1       -2.506  -1.053  -1.127  0.00  0.00    +0.037 A 
ATOM      4  C   LIG    1       -2.846   0.249  -0.727  0.00  0.00    +0.142 A 
ATOM      5  C   LIG    1       -2.029   1.369  -0.857  0.00  0.00    +0.024 A 
ATOM      6  C   LIG    1       -2.764   2.469  -0.314  0.00  0.00    -0.002 A 
ATOM      7  C   LIG    1       -3.972   1.941   0.096  0.00  0.00    +0.200 A 
ATOM      8  C   LIG    1       -0.764   1.213  -1.450  0.00  0.00    +0.015 A 
ATOM      9  C   LIG    1       -0.372  -0.065  -1.860  0.00  0.00    +0.047 A 
ATOM     10  O   LIG    1       -4.029   0.609  -0.151  0.00  0.00    -0.462 OA
ATOM     11  C   LIG    1       -1.213  -1.170  -1.674  0.00  0.00    +0.127 A 
BRANCH   6  12
ATOM     12  C   LIG    1       -2.334   3.894  -0.216  0.00  0.00    +0.035 C 
ATOM     13  C   LIG    1       -1.420   4.147   0.977  0.00  0.00    +0.009 C 
ENDBRANCH   6  12
BRANCH   3  14
ATOM     14  C   LIG    1       -3.450  -2.219  -0.998  0.00  0.00    +0.042 C 
BRANCH  14  16
ATOM     15  C   LIG    1       -3.786  -2.227   1.538  0.00  0.00    +0.004 C 
ATOM     16  C   LIG    1       -3.326  -3.003   0.312  0.00  0.00    +0.001 C 
ENDBRANCH  14  16
ENDBRANCH   3  14
ENDBRANCH   2  11
ENDBRANCH   1   2
BRANCH   1  17
ATOM     17  C   LIG    1        1.486  -3.070  -1.532  0.00  0.00    +0.052 C 
BRANCH  17  18
ATOM     18  C   LIG    1        2.405  -3.822  -0.571  0.00  0.00    +0.078 C 
BRANCH  18  19
ATOM     19  S   LIG    1        2.430  -3.198   1.153  0.00  0.00    -0.124 S 
BRANCH  19  20
ATOM     20  C   LIG    1        2.884  -1.484   0.890  0.00  0.00    +0.026 A 
ATOM     21  C   LIG    1        4.152  -1.046   0.477  0.00  0.00    +0.055 A 
ATOM     22 CL   LIG    1        5.478  -2.128   0.217  0.00  0.00    -0.082 Cl
ATOM     23  C   LIG    1        4.397   0.319   0.273  0.00  0.00    +0.025 A 
ATOM     24  C   LIG    1        3.390   1.272   0.488  0.00  0.00    -0.035 A 
ATOM     25  C   LIG    1        2.139   0.837   0.937  0.00  0.00    +0.005 A 
ATOM     26  C   LIG    1        1.890  -0.524   1.138  0.00  0.00    +0.016 A 
BRANCH  24  27
ATOM     27  C   LIG    1        3.652   2.737   0.250  0.00  0.00    +0.155 C 
BRANCH  27  28
ATOM     28  C   LIG    1        3.731   3.539   1.522  0.00  0.00    +0.309 C 
ATOM     29  O   LIG    1        2.785   3.992   2.152  0.00  0.00    -0.251 OA
BRANCH  28  30
ATOM     30  O   LIG    1        4.995   3.718   1.957  0.00  0.00    -0.480 OA
ATOM     31  H   LIG    1        4.889   4.218   2.794  0.00  0.00    +0.295 HD
ENDBRANCH  28  30
ENDBRANCH  27  28
ENDBRANCH  24  27
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   1  17
TORSDOF 12