REMARK  Name = BDB001195
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.266   1.486   1.139  0.00  0.00    +0.039 A 
ATOM      2  C   LIG    1        0.861   1.001   1.814  0.00  0.00    +0.042 A 
ATOM      3  C   LIG    1        2.065   1.709   1.741  0.00  0.00    +0.112 A 
ATOM      4  C   LIG    1        2.147   2.908   1.028  0.00  0.00    +0.029 A 
ATOM      5  C   LIG    1        1.017   3.400   0.375  0.00  0.00    +0.003 A 
ATOM      6  C   LIG    1       -0.188   2.694   0.430  0.00  0.00    +0.013 A 
ENDROOT
BRANCH   1   9
ATOM      7  N   LIG    1       -2.338   0.762   0.111  0.00  0.00    -0.281 N 
ATOM      8  H   LIG    1       -1.961   1.222  -0.715  0.00  0.00    +0.155 HD
ATOM      9  C   LIG    1       -1.534   0.706   1.232  0.00  0.00    +0.248 C 
ATOM     10  O   LIG    1       -1.738   0.062   2.253  0.00  0.00    -0.270 OA
BRANCH   7  15
ATOM     11  C   LIG    1       -7.508  -1.612  -0.752  0.00  0.00    +0.044 C 
ATOM     12  C   LIG    1       -6.149  -1.018  -0.532  0.00  0.00    -0.050 A 
ATOM     13  C   LIG    1       -5.495  -0.336  -1.562  0.00  0.00    +0.020 A 
ATOM     14  C   LIG    1       -4.231   0.255  -1.360  0.00  0.00    +0.080 A 
ATOM     15  C   LIG    1       -3.607   0.167  -0.095  0.00  0.00    +0.048 A 
ATOM     16  C   LIG    1       -4.284  -0.501   0.933  0.00  0.00    +0.024 A 
ATOM     17  C   LIG    1       -5.539  -1.082   0.720  0.00  0.00    +0.005 A 
BRANCH  14  18
ATOM     18  C   LIG    1       -3.652   0.939  -2.552  0.00  0.00    +0.339 C 
ATOM     19  O   LIG    1       -4.163   0.997  -3.656  0.00  0.00    -0.245 OA
BRANCH  18  20
ATOM     20  O   LIG    1       -2.459   1.533  -2.338  0.00  0.00    -0.477 OA
ATOM     21  H   LIG    1       -2.254   1.904  -3.227  0.00  0.00    +0.295 HD
ENDBRANCH  18  20
ENDBRANCH  14  18
ENDBRANCH   7  15
ENDBRANCH   1   9
BRANCH   3  22
ATOM     22  S   LIG    1        3.504   1.085   2.567  0.00  0.00    +0.084 S 
ATOM     23  O   LIG    1        4.671   1.787   2.070  0.00  0.00    -0.148 OA
ATOM     24  O   LIG    1        3.201   0.999   3.983  0.00  0.00    -0.148 OA
BRANCH  22  25
ATOM     25  N   LIG    1        3.655  -0.515   2.002  0.00  0.00    -0.218 N 
ATOM     26  C   LIG    1        3.964  -0.865   0.703  0.00  0.00    +0.072 A 
ATOM     27  C   LIG    1        3.813  -2.256   0.636  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1        4.065  -2.912  -0.584  0.00  0.00    +0.010 A 
ATOM     29  C   LIG    1        4.454  -2.168  -1.702  0.00  0.00    +0.004 A 
ATOM     30  C   LIG    1        4.590  -0.779  -1.632  0.00  0.00    -0.048 A 
ATOM     31  C   LIG    1        5.052  -0.006  -2.834  0.00  0.00    +0.044 C 
ATOM     32  C   LIG    1        3.403  -2.712   1.921  0.00  0.00    +0.029 A 
ATOM     33  C   LIG    1        4.359  -0.111  -0.419  0.00  0.00    +0.031 A 
ATOM     34  C   LIG    1        3.296  -1.612   2.742  0.00  0.00    +0.113 A 
ENDBRANCH  22  25
ENDBRANCH   3  22
TORSDOF 6