REMARK  Name = BDB039758
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -1.748   1.215  -1.875  0.00  0.00    -0.265 OA
ATOM      2  C   LIG    1       -1.403   0.118  -1.452  0.00  0.00    +0.298 C 
ATOM      3  N   LIG    1       -2.409  -0.851  -1.300  0.00  0.00    -0.179 N 
ATOM      4  H   LIG    1       -3.318  -0.470  -1.542  0.00  0.00    +0.177 HD
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1       -0.026  -0.251  -1.202  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        0.862   0.770  -0.961  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.088   0.217  -0.768  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.021  -1.158  -0.900  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        3.200  -1.897  -0.740  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        4.393  -1.208  -0.449  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        4.445   0.190  -0.316  0.00  0.00    +0.040 A 
ATOM     12  C   LIG    1        3.256   0.925  -0.482  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        0.664  -1.453  -1.192  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        5.665   0.866  -0.023  0.00  0.00    -0.271 N 
ATOM     15  C   LIG    1        6.882   0.273   0.352  0.00  0.00    +0.220 C 
ATOM     16  O   LIG    1        7.170  -0.908   0.466  0.00  0.00    -0.275 OA
ATOM     17  C   LIG    1        7.851   1.383   0.686  0.00  0.00    +0.098 C 
ATOM     18  C   LIG    1        7.242   2.591   0.004  0.00  0.00    +0.029 C 
ATOM     19  C   LIG    1        5.756   2.307   0.054  0.00  0.00    +0.114 C 
ENDBRANCH  11  14
ENDBRANCH   2   5
BRANCH   3  20
ATOM     20  S   LIG    1       -2.447  -2.005  -0.103  0.00  0.00    +0.075 S 
ATOM     21  O   LIG    1       -1.736  -1.541   1.065  0.00  0.00    -0.150 OA
ATOM     22  O   LIG    1       -2.077  -3.252  -0.743  0.00  0.00    -0.150 OA
BRANCH  20  23
ATOM     23  C   LIG    1       -4.180  -2.121   0.318  0.00  0.00    +0.116 A 
ATOM     24  C   LIG    1       -4.923  -1.010   0.768  0.00  0.00    +0.009 A 
ATOM     25  C   LIG    1       -6.286  -1.216   1.067  0.00  0.00    +0.010 A 
ATOM     26  C   LIG    1       -6.887  -2.469   0.927  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1       -6.138  -3.552   0.483  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1       -4.788  -3.382   0.179  0.00  0.00    +0.029 A 
BRANCH  24  29
ATOM     29  C   LIG    1       -4.386   0.347   0.935  0.00  0.00    -0.016 A 
ATOM     30  C   LIG    1       -4.730   1.364   0.029  0.00  0.00    +0.008 A 
ATOM     31  C   LIG    1       -4.221   2.656   0.177  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1       -3.374   2.954   1.241  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1       -3.043   1.963   2.162  0.00  0.00    +0.001 A 
ATOM     34  C   LIG    1       -3.553   0.672   2.014  0.00  0.00    +0.008 A 
ENDBRANCH  24  29
ENDBRANCH  20  23
ENDBRANCH   3  20
TORSDOF 5