REMARK  Name = BDB012288
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.478  -1.240  -1.696  0.00  0.00    +0.076 A 
ATOM      2  N   LIG    1       -1.718  -0.769  -1.261  0.00  0.00    -0.214 N 
ATOM      3  N   LIG    1       -2.723  -1.204  -2.083  0.00  0.00    -0.173 NA
ATOM      4  C   LIG    1       -2.114  -1.934  -3.014  0.00  0.00    +0.135 A 
ATOM      5  C   LIG    1       -0.730  -1.993  -2.828  0.00  0.00    +0.050 A 
ENDROOT
BRANCH   1   9
ATOM      6  C   LIG    1        3.295  -0.502   0.105  0.00  0.00    +0.088 A 
ATOM      7  C   LIG    1        2.823   0.363  -0.885  0.00  0.00    +0.027 A 
ATOM      8  C   LIG    1        1.578   0.122  -1.469  0.00  0.00    +0.012 A 
ATOM      9  C   LIG    1        0.811  -0.980  -1.068  0.00  0.00    +0.001 A 
ATOM     10  C   LIG    1        1.308  -1.854  -0.093  0.00  0.00    +0.012 A 
ATOM     11  C   LIG    1        2.552  -1.619   0.495  0.00  0.00    +0.027 A 
BRANCH   6  13
ATOM     12  C   LIG    1        4.478   0.825   2.243  0.00  0.00    +0.200 C 
ATOM     13  S   LIG    1        4.878  -0.199   0.851  0.00  0.00    -0.006 S 
ATOM     14  O   LIG    1        5.659   0.592  -0.081  0.00  0.00    -0.170 OA
ATOM     15  O   LIG    1        5.378  -1.465   1.352  0.00  0.00    -0.170 OA
ENDBRANCH   6  13
ENDBRANCH   1   9
BRANCH   2  16
ATOM     16  C   LIG    1       -2.020   0.061  -0.127  0.00  0.00    +0.155 A 
ATOM     17  N   LIG    1       -1.009   0.483   0.679  0.00  0.00    -0.236 NA
ATOM     18  C   LIG    1       -1.322   1.262   1.736  0.00  0.00    +0.114 A 
ATOM     19  C   LIG    1       -2.608   1.652   2.046  0.00  0.00    +0.035 A 
ATOM     20  C   LIG    1       -3.638   1.215   1.216  0.00  0.00    +0.064 A 
ATOM     21  C   LIG    1       -3.347   0.408   0.114  0.00  0.00    +0.063 A 
BRANCH  20  22
ATOM     22  C   LIG    1       -5.051   1.581   1.467  0.00  0.00    +0.337 C 
ATOM     23  O   LIG    1       -6.006   1.244   0.795  0.00  0.00    -0.245 OA
BRANCH  22  24
ATOM     24  O   LIG    1       -5.199   2.358   2.554  0.00  0.00    -0.477 OA
ATOM     25  H   LIG    1       -6.167   2.518   2.595  0.00  0.00    +0.295 HD
ENDBRANCH  22  24
ENDBRANCH  20  22
ENDBRANCH   2  16
TORSDOF 5