REMARK  Name = BDB039748
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.815  -1.002  -0.361  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.043  -1.173  -0.999  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.573  -0.363   0.856  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.451  -0.066   1.652  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.830  -0.071   1.046  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.728  -0.413   0.066  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.961  -0.026   0.497  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.871   0.568   1.745  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.049   1.034   2.337  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.263   0.872   1.639  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        5.358   0.251   0.374  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        4.154  -0.195  -0.209  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.497   0.537   2.094  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        6.587   0.126  -0.291  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        7.825   0.253   0.479  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        6.672  -0.722  -1.480  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.296  -1.489  -0.907  0.00  0.00    +0.075 S 
ATOM     18  O   LIG    1       -2.882  -2.362   0.082  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -2.068  -1.969  -2.256  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -4.260   0.440  -0.223  0.00  0.00    -0.021 A 
ATOM     21  C   LIG    1       -3.192   0.052  -1.054  0.00  0.00    +0.112 A 
ATOM     22  C   LIG    1       -2.764   0.897  -2.099  0.00  0.00    +0.029 A 
ATOM     23  C   LIG    1       -3.372   2.132  -2.312  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1       -4.414   2.534  -1.488  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1       -4.853   1.699  -0.460  0.00  0.00    +0.005 A 
BRANCH  20  26
ATOM     26  C   LIG    1       -4.838  -0.389   0.901  0.00  0.00    +0.037 C 
BRANCH  26  28
ATOM     27  C   LIG    1       -7.167  -0.860  -0.034  0.00  0.00    +0.004 C 
ATOM     28  C   LIG    1       -5.844  -1.449   0.437  0.00  0.00    +0.001 C 
ENDBRANCH  26  28
ENDBRANCH  20  26
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 6