REMARK  Name = BDB039724
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.083  -1.288   1.611  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -2.319  -0.897   1.066  0.00  0.00    -0.183 N 
ATOM      3  H   LIG    1       -2.330  -0.481   0.135  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -0.988  -2.054   2.558  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        4.412   0.242  -0.185  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1        3.601  -0.541   0.661  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1        2.214  -0.412   0.568  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        1.566   0.429  -0.318  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        0.178   0.249  -0.081  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        0.053  -0.691   0.931  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1        2.348   1.204  -1.181  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1        1.308  -1.087   1.324  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1        3.751   1.090  -1.100  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1        6.455  -0.668   0.869  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1        5.813   0.154  -0.157  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1        6.589   1.308  -0.612  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1       -3.760  -1.560   1.541  0.00  0.00    +0.048 S 
ATOM     18  O   LIG    1       -3.878  -2.845   0.886  0.00  0.00    -0.155 OA
ATOM     19  O   LIG    1       -3.882  -1.427   2.976  0.00  0.00    -0.155 OA
BRANCH  17  20
ATOM     20  C   LIG    1       -5.016  -0.461   0.831  0.00  0.00    +0.156 C 
ATOM     21  C   LIG    1       -5.363  -0.828  -0.612  0.00  0.00    +0.056 C 
ATOM     22  C   LIG    1       -4.230  -0.495  -1.576  0.00  0.00    +0.162 C 
ATOM     23  O   LIG    1       -3.302   0.441  -1.010  0.00  0.00    -0.380 OA
ATOM     24  C   LIG    1       -3.967   1.521  -0.352  0.00  0.00    +0.162 C 
ATOM     25  C   LIG    1       -4.628   1.019   0.930  0.00  0.00    +0.056 C 
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 4