REMARK  Name = BDB041462
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.257   1.919  -1.158  0.00  0.00    +0.263 C 
ATOM      2  N   LIG    1       -0.706   1.122  -1.797  0.00  0.00    -0.181 N 
ATOM      3  H   LIG    1       -0.403   0.442  -2.485  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        0.049   3.023  -0.683  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   9
ATOM      5  C   LIG    1        3.135  -0.587  -1.124  0.00  0.00    +0.030 A 
ATOM      6  C   LIG    1        4.241   0.273  -0.998  0.00  0.00    -0.011 A 
ATOM      7  C   LIG    1        4.011   1.658  -0.904  0.00  0.00    +0.007 A 
ATOM      8  C   LIG    1        2.715   2.175  -0.950  0.00  0.00    +0.013 A 
ATOM      9  C   LIG    1        1.619   1.319  -1.093  0.00  0.00    +0.039 A 
ATOM     10  C   LIG    1        1.834  -0.064  -1.172  0.00  0.00    +0.030 A 
BRANCH   5  12
ATOM     11  C   LIG    1        3.403  -3.204  -1.266  0.00  0.00    +0.009 C 
ATOM     12  C   LIG    1        3.286  -2.010  -1.201  0.00  0.00    -0.069 C 
ENDBRANCH   5  12
BRANCH   6  13
ATOM     13  C   LIG    1        5.665  -0.232  -0.930  0.00  0.00    +0.179 C 
BRANCH  13  14
ATOM     14  N   LIG    1        6.169  -0.222   0.437  0.00  0.00    -0.267 N 
ATOM     15  N   LIG    1        6.932   0.806   0.868  0.00  0.00    -0.179 NA
ATOM     16  C   LIG    1        7.220   0.477   2.130  0.00  0.00    +0.134 A 
ATOM     17  C   LIG    1        6.664  -0.759   2.504  0.00  0.00    +0.041 A 
ATOM     18  C   LIG    1        5.996  -1.194   1.383  0.00  0.00    +0.108 A 
ENDBRANCH  13  14
ENDBRANCH   6  13
ENDBRANCH   1   9
BRANCH   2  19
ATOM     19  S   LIG    1       -2.299   1.537  -2.053  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1       -2.559   2.933  -1.798  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -2.590   0.959  -3.353  0.00  0.00    -0.150 OA
BRANCH  19  22
ATOM     22  C   LIG    1       -3.198   0.583  -0.856  0.00  0.00    +0.150 A 
ATOM     23  C   LIG    1       -2.874   0.621   0.510  0.00  0.00    +0.147 A 
ATOM     24  C   LIG    1       -3.576  -0.171   1.429  0.00  0.00    +0.051 A 
ATOM     25  C   LIG    1       -4.623  -0.950   0.968  0.00  0.00    -0.041 A 
ATOM     26  C   LIG    1       -5.491  -1.886   1.749  0.00  0.00    +0.036 C 
ATOM     27  C   LIG    1       -6.661  -2.089   0.776  0.00  0.00    +0.009 C 
ATOM     28  C   LIG    1       -6.091  -1.922  -0.640  0.00  0.00    +0.036 C 
ATOM     29  C   LIG    1       -4.961  -0.973  -0.388  0.00  0.00    -0.042 A 
ATOM     30  C   LIG    1       -4.255  -0.222  -1.313  0.00  0.00    +0.036 A 
BRANCH  23  31
ATOM     31  O   LIG    1       -1.817   1.351   0.977  0.00  0.00    -0.493 OA
ATOM     32  C   LIG    1       -2.269   2.560   1.593  0.00  0.00    +0.277 C 
ENDBRANCH  23  31
ENDBRANCH  19  22
ENDBRANCH   2  19
TORSDOF 7