REMARK  Name = BDB039839
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.737   0.957   1.494  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.389   1.890   1.311  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.181  -0.101   1.579  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.036  -1.145   2.172  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.425   0.191   0.888  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        2.480  -0.665   1.083  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        3.528  -0.205   0.349  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        3.170   0.944  -0.332  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.133   1.556  -1.142  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.412   0.971  -1.222  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        5.774  -0.210  -0.537  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        4.791  -0.798   0.284  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.817   1.195   0.015  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        7.069  -0.743  -0.639  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        7.366  -2.024   0.002  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        7.850  -0.447  -1.840  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.227   1.012   2.221  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -2.372   2.409   2.590  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -2.413  -0.022   3.210  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -3.391  -0.518   0.231  0.00  0.00    +0.147 A 
ATOM     21  C   LIG    1       -3.341   0.719   0.871  0.00  0.00    +0.150 A 
ATOM     22  C   LIG    1       -4.196   1.755   0.464  0.00  0.00    +0.036 A 
ATOM     23  C   LIG    1       -5.082   1.568  -0.607  0.00  0.00    -0.046 A 
ATOM     24  C   LIG    1       -5.105   0.331  -1.260  0.00  0.00    +0.007 A 
ATOM     25  C   LIG    1       -4.259  -0.702  -0.850  0.00  0.00    +0.048 A 
BRANCH  23  26
ATOM     26  C   LIG    1       -6.014   2.675  -1.030  0.00  0.00    +0.032 C 
ATOM     27  C   LIG    1       -7.328   2.630  -0.266  0.00  0.00    +0.009 C 
ENDBRANCH  23  26
BRANCH  20  28
ATOM     28  O   LIG    1       -2.549  -1.532   0.591  0.00  0.00    -0.490 OA
BRANCH  28  30
ATOM     29  C   LIG    1       -2.279  -3.576   1.820  0.00  0.00    +0.048 C 
ATOM     30  C   LIG    1       -3.270  -2.630   1.169  0.00  0.00    +0.226 C 
ENDBRANCH  28  30
ENDBRANCH  20  28
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 7