REMARK  Name = BDB039800
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.962   0.490  -0.584  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -2.781   0.611  -1.175  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.799   0.612  -1.371  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.957   0.810  -2.568  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.482   0.594  -0.699  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.599   0.423  -1.479  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.684   0.448  -0.660  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.291   0.651   0.650  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        3.284   0.717   1.632  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        4.629   0.563   1.239  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        5.029   0.338  -0.097  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        4.011   0.298  -1.070  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        0.876   0.756   0.619  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        6.386   0.208  -0.439  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        6.742  -0.145  -1.812  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        7.316  -0.261   0.589  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.158  -0.768   0.502  0.00  0.00    +0.075 S 
ATOM     18  O   LIG    1       -1.403  -1.895  -0.000  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -1.957  -0.274   1.845  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -4.915  -0.222   0.638  0.00  0.00    -0.021 A 
ATOM     21  C   LIG    1       -3.898  -1.145   0.315  0.00  0.00    +0.112 A 
ATOM     22  C   LIG    1       -4.222  -2.423  -0.172  0.00  0.00    +0.029 A 
ATOM     23  C   LIG    1       -5.553  -2.798  -0.343  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1       -6.568  -1.903  -0.025  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1       -6.252  -0.633   0.461  0.00  0.00    +0.005 A 
BRANCH  20  27
ATOM     26  C   LIG    1       -5.046   2.251   0.139  0.00  0.00    +0.009 C 
ATOM     27  C   LIG    1       -4.691   1.179   1.163  0.00  0.00    +0.034 C 
ENDBRANCH  20  27
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 5