REMARK  Name = BDB039823
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.174  -1.733  -1.454  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.577  -1.883  -2.256  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.711  -1.197  -0.248  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.466  -0.887   0.661  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.727  -1.016  -0.218  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.257  -0.320   0.839  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.605  -0.268   0.668  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.966  -0.926  -0.493  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.325  -0.978  -0.824  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.249  -0.352   0.036  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        4.879   0.335   1.213  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.506   0.356   1.534  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.757  -1.409  -1.059  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        5.841   0.927   2.045  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        5.404   1.733   3.184  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        7.133   1.298   1.469  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.754  -2.172  -1.731  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -3.095  -3.153  -0.727  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -2.794  -2.502  -3.142  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -4.783  -0.570  -0.718  0.00  0.00    +0.147 A 
ATOM     21  C   LIG    1       -3.657  -0.663  -1.533  0.00  0.00    +0.150 A 
ATOM     22  C   LIG    1       -3.208   0.467  -2.235  0.00  0.00    +0.033 A 
ATOM     23  C   LIG    1       -3.877   1.685  -2.108  0.00  0.00    +0.005 A 
ATOM     24  C   LIG    1       -5.003   1.790  -1.284  0.00  0.00    -0.047 A 
ATOM     25  C   LIG    1       -5.755   3.084  -1.181  0.00  0.00    +0.044 C 
ATOM     26  C   LIG    1       -5.463   0.649  -0.612  0.00  0.00    +0.051 A 
BRANCH  20  28
ATOM     27  C   LIG    1       -5.056  -1.638   1.304  0.00  0.00    +0.277 C 
ATOM     28  O   LIG    1       -5.320  -1.664  -0.100  0.00  0.00    -0.493 OA
ENDBRANCH  20  28
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 5