REMARK  Name = BDB001171
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.022  -2.444   0.413  0.00  0.00    +0.039 A 
ATOM      2  C   LIG    1        0.195  -1.343   0.658  0.00  0.00    +0.041 A 
ATOM      3  C   LIG    1       -1.061  -1.548   1.240  0.00  0.00    +0.106 A 
ATOM      4  C   LIG    1       -1.493  -2.830   1.594  0.00  0.00    +0.028 A 
ATOM      5  C   LIG    1       -0.669  -3.925   1.336  0.00  0.00    +0.003 A 
ATOM      6  C   LIG    1        0.579  -3.735   0.739  0.00  0.00    +0.013 A 
ENDROOT
BRANCH   1   9
ATOM      7  N   LIG    1        3.052  -1.158   0.145  0.00  0.00    -0.281 N 
ATOM      8  H   LIG    1        2.655  -0.613   0.913  0.00  0.00    +0.155 HD
ATOM      9  C   LIG    1        2.358  -2.291  -0.229  0.00  0.00    +0.248 C 
ATOM     10  O   LIG    1        2.730  -3.167  -0.999  0.00  0.00    -0.270 OA
BRANCH   7  14
ATOM     11  C   LIG    1        6.876   2.097   0.462  0.00  0.00    +0.044 C 
ATOM     12  C   LIG    1        6.192   0.890  -0.120  0.00  0.00    -0.035 A 
ATOM     13  C   LIG    1        4.890   0.474   0.253  0.00  0.00    +0.083 A 
ATOM     14  C   LIG    1        4.332  -0.717  -0.291  0.00  0.00    +0.048 A 
ATOM     15  C   LIG    1        5.063  -1.424  -1.252  0.00  0.00    +0.024 A 
ATOM     16  C   LIG    1        6.326  -0.990  -1.652  0.00  0.00    +0.002 A 
ATOM     17  C   LIG    1        6.887   0.151  -1.090  0.00  0.00    +0.004 A 
BRANCH  13  18
ATOM     18  C   LIG    1        4.062   1.251   1.218  0.00  0.00    +0.339 C 
ATOM     19  O   LIG    1        3.205   0.775   1.945  0.00  0.00    -0.245 OA
BRANCH  18  20
ATOM     20  O   LIG    1        4.245   2.579   1.155  0.00  0.00    -0.477 OA
ATOM     21  H   LIG    1        3.597   2.946   1.793  0.00  0.00    +0.295 HD
ENDBRANCH  18  20
ENDBRANCH  13  18
ENDBRANCH   7  14
ENDBRANCH   1   9
BRANCH   3  22
ATOM     22  S   LIG    1       -2.109  -0.141   1.529  0.00  0.00    +0.061 S 
ATOM     23  O   LIG    1       -3.317  -0.605   2.173  0.00  0.00    -0.153 OA
ATOM     24  O   LIG    1       -1.274   0.872   2.139  0.00  0.00    -0.153 OA
BRANCH  22  25
ATOM     25  N   LIG    1       -2.488   0.359  -0.047  0.00  0.00    -0.172 NA
ATOM     26  C   LIG    1       -3.011   1.745  -0.155  0.00  0.00    +0.144 C 
ATOM     27  C   LIG    1       -4.513   1.867  -0.269  0.00  0.00    -0.028 A 
ATOM     28  C   LIG    1       -5.323   0.748  -0.530  0.00  0.00    -0.042 A 
ATOM     29  C   LIG    1       -6.712   0.905  -0.638  0.00  0.00    +0.004 A 
ATOM     30  C   LIG    1       -7.292   2.167  -0.515  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1       -6.492   3.280  -0.276  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -4.716  -0.626  -0.636  0.00  0.00    +0.052 C 
ATOM     33  C   LIG    1       -5.110   3.132  -0.154  0.00  0.00    +0.005 A 
ATOM     34  C   LIG    1       -3.219  -0.580  -0.935  0.00  0.00    +0.114 C 
ENDBRANCH  22  25
ENDBRANCH   3  22
TORSDOF 6