REMARK  Name = BDB039749
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.819  -0.863   1.059  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.869  -0.175   0.315  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.579  -1.438   1.382  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.480  -2.464   2.038  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.547  -0.693   0.852  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.797  -1.240   0.998  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.693  -0.386   0.435  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.043   0.721  -0.079  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        2.816   1.712  -0.693  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        4.212   1.527  -0.762  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        4.873   0.389  -0.252  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        4.074  -0.586   0.378  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        0.663   0.523   0.194  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        6.269   0.262  -0.332  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        6.900  -0.981   0.112  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        6.976   0.982  -1.391  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -3.247  -1.675   1.325  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -3.308  -2.824   0.449  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -3.463  -1.765   2.752  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -4.292   0.097  -0.534  0.00  0.00    +0.148 A 
ATOM     21  C   LIG    1       -4.465  -0.533   0.701  0.00  0.00    +0.150 A 
ATOM     22  C   LIG    1       -5.611  -0.282   1.465  0.00  0.00    +0.034 A 
ATOM     23  C   LIG    1       -6.579   0.609   0.994  0.00  0.00    +0.021 A 
ATOM     24  C   LIG    1       -6.401   1.254  -0.235  0.00  0.00    +0.055 A 
ATOM     25  C   LIG    1       -5.252   1.004  -0.995  0.00  0.00    +0.066 A 
BRANCH  20  27
ATOM     26  C   LIG    1       -3.402  -0.849  -2.442  0.00  0.00    +0.277 C 
ATOM     27  O   LIG    1       -3.142  -0.089  -1.255  0.00  0.00    -0.493 OA
ENDBRANCH  20  27
BRANCH  24  28
ATOM     28  C   LIG    1       -7.388   2.179  -0.713  0.00  0.00    +0.099 C 
ATOM     29  N   LIG    1       -8.179   2.930  -1.106  0.00  0.00    -0.191 NA
ENDBRANCH  24  28
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 6