REMARK  Name = BDB039801
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.229  -0.400  -0.472  0.00  0.00    -0.183 N 
ATOM      2  H   LIG    1       -0.630   0.353  -0.804  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.638  -1.593  -0.042  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.288  -2.544   0.365  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.805  -1.541  -0.081  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.426  -0.391  -0.502  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.769  -0.613  -0.440  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        3.025  -1.894   0.020  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.359  -2.294   0.141  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.371  -1.375  -0.204  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        5.111  -0.064  -0.658  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.758   0.310  -0.788  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.757  -2.487   0.249  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        6.152   0.809  -1.006  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        7.494   0.555  -0.482  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        5.847   2.207  -1.308  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.810  -0.270  -0.960  0.00  0.00    +0.051 S 
ATOM     18  O   LIG    1       -3.046  -1.331  -1.913  0.00  0.00    -0.155 OA
ATOM     19  O   LIG    1       -2.919   1.120  -1.361  0.00  0.00    -0.155 OA
BRANCH  17  20
ATOM     20  C   LIG    1       -3.713  -0.530   0.573  0.00  0.00    +0.244 C 
BRANCH  20  23
ATOM     21  C   LIG    1       -4.833   2.217   1.232  0.00  0.00    +0.045 C 
ATOM     22  C   LIG    1       -5.660   1.120   0.625  0.00  0.00    -0.027 A 
ATOM     23  C   LIG    1       -5.147  -0.153   0.335  0.00  0.00    +0.067 A 
ATOM     24  N   LIG    1       -5.932  -1.152  -0.148  0.00  0.00    -0.258 NA
ATOM     25  C   LIG    1       -7.232  -0.885  -0.392  0.00  0.00    +0.111 A 
ATOM     26  C   LIG    1       -7.816   0.342  -0.153  0.00  0.00    +0.020 A 
ATOM     27  C   LIG    1       -7.019   1.352   0.370  0.00  0.00    +0.006 A 
ENDBRANCH  20  23
ENDBRANCH  17  20
ENDBRANCH   1  17
TORSDOF 5