REMARK  Name = BDB039717
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.754  -0.361   0.183  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.080  -1.052  -0.136  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.308   0.769   0.875  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.054   1.643   1.289  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.133   0.809   0.984  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.879  -0.196   0.420  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        3.189   0.089   0.665  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        3.299   1.270   1.381  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.581   1.712   1.725  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.689   0.939   1.322  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        5.578  -0.257   0.580  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        4.275  -0.690   0.260  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.973   1.729   1.583  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        6.711  -1.000   0.218  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        6.564  -2.139  -0.687  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        8.013  -0.336   0.190  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.314  -0.932   0.241  0.00  0.00    +0.077 S 
ATOM     18  O   LIG    1       -2.725  -0.845   1.624  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -2.243  -2.200  -0.458  0.00  0.00    -0.150 OA
BRANCH  17  29
ATOM     20  C   LIG    1       -7.275  -1.727   1.161  0.00  0.00    +0.065 C 
ATOM     21  C   LIG    1       -6.638  -0.745   0.224  0.00  0.00    +0.039 A 
ATOM     22  N   LIG    1       -5.287  -0.749   0.150  0.00  0.00    -0.250 NA
ATOM     23  C   LIG    1       -4.648   0.121  -0.662  0.00  0.00    +0.098 A 
ATOM     24  C   LIG    1       -5.384   1.022  -1.464  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1       -4.736   1.911  -2.338  0.00  0.00    +0.010 A 
ATOM     26  C   LIG    1       -3.350   1.914  -2.443  0.00  0.00    +0.003 A 
ATOM     27  C   LIG    1       -2.605   1.038  -1.664  0.00  0.00    +0.031 A 
ATOM     28  C   LIG    1       -6.782   1.011  -1.376  0.00  0.00    +0.012 A 
ATOM     29  C   LIG    1       -3.256   0.168  -0.773  0.00  0.00    +0.134 A 
ATOM     30  C   LIG    1       -7.419   0.121  -0.521  0.00  0.00    +0.023 A 
ENDBRANCH  17  29
ENDBRANCH   1  17
TORSDOF 4