REMARK  Name = BDB039711
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.351   1.984   0.821  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -0.255   2.962   0.025  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        0.176   3.319  -0.817  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -0.216   1.476   1.777  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        5.686  -0.614   0.102  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1        4.459  -0.566   0.793  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1        3.524   0.408   0.434  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        3.722   1.352  -0.557  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        2.539   2.136  -0.590  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        1.684   1.627   0.376  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1        4.941   1.338  -1.245  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1        2.299   0.570   1.000  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1        5.895   0.360  -0.898  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1        6.372  -2.619   1.378  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1        6.677  -1.555   0.422  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1        7.678  -1.888  -0.592  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1       -1.739   3.634   0.324  0.00  0.00    +0.075 S 
ATOM     18  O   LIG    1       -1.782   4.118   1.684  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -1.970   4.534  -0.788  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1       -2.859   2.272   0.142  0.00  0.00    +0.109 A 
ATOM     21  C   LIG    1       -3.330   1.931  -1.128  0.00  0.00    +0.029 A 
ATOM     22  C   LIG    1       -4.234   0.874  -1.267  0.00  0.00    +0.010 A 
ATOM     23  C   LIG    1       -4.686   0.152  -0.148  0.00  0.00    -0.018 A 
ATOM     24  C   LIG    1       -4.210   0.527   1.120  0.00  0.00    +0.010 A 
ATOM     25  C   LIG    1       -3.308   1.585   1.270  0.00  0.00    +0.029 A 
BRANCH  23  26
ATOM     26  C   LIG    1       -5.634  -0.964  -0.300  0.00  0.00    -0.018 A 
ATOM     27  C   LIG    1       -5.350  -2.232   0.233  0.00  0.00    +0.008 A 
ATOM     28  C   LIG    1       -6.249  -3.293   0.088  0.00  0.00    +0.001 A 
ATOM     29  C   LIG    1       -7.449  -3.103  -0.592  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1       -7.750  -1.853  -1.128  0.00  0.00    +0.001 A 
ATOM     31  C   LIG    1       -6.851  -0.794  -0.983  0.00  0.00    +0.008 A 
ENDBRANCH  23  26
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 5