REMARK  Name = BDB057725
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.634  -2.199  -0.436  0.00  0.00    -0.187 N 
ATOM      2  C   LIG    1       -0.353  -2.803  -1.208  0.00  0.00    +0.214 A 
ATOM      3  N   LIG    1       -0.561  -4.026  -0.771  0.00  0.00    -0.101 NA
ATOM      4  N   LIG    1        0.272  -4.196   0.295  0.00  0.00    -0.022 NA
ATOM      5  N   LIG    1        0.945  -3.088   0.552  0.00  0.00    -0.038 NA
ENDROOT
BRANCH   1   9
ATOM      6  C   LIG    1        2.550   1.591  -0.426  0.00  0.00    +0.059 A 
ATOM      7  C   LIG    1        1.803   1.197  -1.539  0.00  0.00    +0.017 A 
ATOM      8  C   LIG    1        1.179  -0.058  -1.568  0.00  0.00    +0.029 A 
ATOM      9  C   LIG    1        1.282  -0.930  -0.478  0.00  0.00    +0.070 A 
ATOM     10  C   LIG    1        2.063  -0.538   0.625  0.00  0.00    +0.029 A 
ATOM     11  C   LIG    1        2.681   0.716   0.655  0.00  0.00    +0.017 A 
BRANCH   6  13
ATOM     12  O   LIG    1        3.942   3.287   0.554  0.00  0.00    -0.245 OA
ATOM     13  C   LIG    1        3.214   2.913  -0.346  0.00  0.00    +0.337 C 
BRANCH  13  14
ATOM     14  O   LIG    1        2.931   3.706  -1.393  0.00  0.00    -0.477 OA
ATOM     15  H   LIG    1        3.411   4.538  -1.196  0.00  0.00    +0.295 HD
ENDBRANCH  13  14
ENDBRANCH   6  13
ENDBRANCH   1   9
BRANCH   2  16
ATOM     16  S   LIG    1       -1.349  -2.060  -2.413  0.00  0.00    -0.080 S 
BRANCH  16  17
ATOM     17  C   LIG    1       -2.793  -1.611  -1.396  0.00  0.00    +0.113 C 
BRANCH  17  18
ATOM     18  C   LIG    1       -2.481  -0.565  -0.352  0.00  0.00    -0.023 A 
ATOM     19  C   LIG    1       -2.334   0.802  -0.646  0.00  0.00    +0.022 A 
ATOM     20 BR   LIG    1       -2.597   1.507  -2.390  0.00  0.00    -0.050 Br
ATOM     21  C   LIG    1       -1.974   1.711   0.355  0.00  0.00    +0.015 A 
ATOM     22  C   LIG    1       -1.767   1.273   1.661  0.00  0.00    +0.001 A 
ATOM     23  C   LIG    1       -1.929  -0.072   1.974  0.00  0.00    +0.000 A 
ATOM     24  C   LIG    1       -2.284  -0.982   0.979  0.00  0.00    +0.005 A 
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   2  16
TORSDOF 6