REMARK  Name = BDB039739
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.235  -0.454  -0.956  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -0.649   0.334   0.122  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        0.043   0.759   0.732  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -1.008  -1.006  -1.724  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        5.650  -0.165  -0.108  0.00  0.00    +0.037 A 
ATOM      6  C   LIG    1        4.383   0.231   0.348  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1        3.277  -0.225  -0.370  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        3.356  -1.034  -1.494  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        2.018  -1.255  -1.907  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        1.204  -0.576  -1.020  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1        4.626  -1.425  -1.944  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1        1.978   0.054  -0.075  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1        5.760  -0.982  -1.239  0.00  0.00    +0.024 A 
BRANCH   5  16
ATOM     14  C   LIG    1        8.995   0.732   1.397  0.00  0.00    +0.109 C 
ATOM     15  C   LIG    1        8.099   0.043   0.398  0.00  0.00    +0.214 C 
ATOM     16  N   LIG    1        6.760   0.306   0.627  0.00  0.00    -0.286 N 
ATOM     17  H   LIG    1        6.547   0.898   1.421  0.00  0.00    +0.155 HD
ATOM     18  O   LIG    1        8.571  -0.674  -0.476  0.00  0.00    -0.276 OA
ENDBRANCH   5  16
ENDBRANCH   1  10
BRANCH   2  19
ATOM     19  S   LIG    1       -2.185   0.928   0.309  0.00  0.00    +0.075 S 
ATOM     20  O   LIG    1       -2.580   1.468  -0.971  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -2.119   1.758   1.496  0.00  0.00    -0.150 OA
BRANCH  19  22
ATOM     22  C   LIG    1       -3.190  -0.478   0.732  0.00  0.00    +0.116 A 
ATOM     23  C   LIG    1       -4.581  -0.457   0.513  0.00  0.00    +0.009 A 
ATOM     24  C   LIG    1       -5.313  -1.618   0.833  0.00  0.00    +0.010 A 
ATOM     25  C   LIG    1       -4.692  -2.750   1.365  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1       -3.323  -2.744   1.600  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1       -2.571  -1.612   1.290  0.00  0.00    +0.029 A 
BRANCH  23  28
ATOM     28  C   LIG    1       -5.322   0.711   0.018  0.00  0.00    -0.016 A 
ATOM     29  C   LIG    1       -5.831   0.737  -1.289  0.00  0.00    +0.008 A 
ATOM     30  C   LIG    1       -6.551   1.840  -1.754  0.00  0.00    +0.001 A 
ATOM     31  C   LIG    1       -6.775   2.930  -0.916  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -6.281   2.918   0.387  0.00  0.00    +0.001 A 
ATOM     33  C   LIG    1       -5.560   1.816   0.851  0.00  0.00    +0.008 A 
ENDBRANCH  23  28
ENDBRANCH  19  22
ENDBRANCH   2  19
TORSDOF 5