REMARK  Name = BDB039756
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.133  -1.042   1.597  0.00  0.00    -0.183 N 
ATOM      2  H   LIG    1       -0.723  -1.214   2.404  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.696  -0.738   0.349  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.012  -0.516  -0.638  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -2.145  -0.664   0.373  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1       -2.772  -0.199  -0.756  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1       -4.111  -0.209  -0.522  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1       -4.371  -0.677   0.753  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1       -5.706  -0.761   1.163  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1       -6.712  -0.358   0.262  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1       -6.445   0.135  -1.034  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1       -5.094   0.192  -1.430  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1       -3.105  -0.971   1.325  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1       -7.484   0.507  -1.901  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1       -8.772   0.895  -1.324  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1       -7.159   1.122  -3.187  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1        1.418  -1.542   1.864  0.00  0.00    +0.048 S 
ATOM     18  O   LIG    1        1.358  -2.098   3.202  0.00  0.00    -0.155 OA
ATOM     19  O   LIG    1        1.874  -2.356   0.763  0.00  0.00    -0.155 OA
BRANCH  17  24
ATOM     20  C   LIG    1        6.022   1.111  -0.115  0.00  0.00    +0.403 C 
ATOM     21  N   LIG    1        4.888   0.746   0.591  0.00  0.00    -0.267 N 
ATOM     22  C   LIG    1        3.693   1.571   0.486  0.00  0.00    +0.113 C 
ATOM     23  C   LIG    1        2.430   0.732   0.626  0.00  0.00    +0.047 C 
ATOM     24  C   LIG    1        2.384  -0.014   1.963  0.00  0.00    +0.154 C 
ATOM     25  C   LIG    1        3.788  -0.319   2.516  0.00  0.00    +0.047 C 
ATOM     26  C   LIG    1        4.819  -0.465   1.404  0.00  0.00    +0.113 C 
ATOM     27  O   LIG    1        6.113   2.139  -0.774  0.00  0.00    -0.226 OA
BRANCH  20  28
ATOM     28  O   LIG    1        7.022   0.195   0.005  0.00  0.00    -0.451 OA
BRANCH  28  30
ATOM     29  C   LIG    1        8.136  -0.023  -2.134  0.00  0.00    +0.048 C 
ATOM     30  C   LIG    1        8.232   0.486  -0.708  0.00  0.00    +0.230 C 
ENDBRANCH  28  30
ENDBRANCH  20  28
ENDBRANCH  17  24
ENDBRANCH   1  17
TORSDOF 6