REMARK  Name = BDB001198
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.428   0.437  -0.067  0.00  0.00    +0.039 A 
ATOM      2  C   LIG    1       -0.592   0.751   0.840  0.00  0.00    +0.042 A 
ATOM      3  C   LIG    1       -1.800   1.277   0.370  0.00  0.00    +0.112 A 
ATOM      4  C   LIG    1       -1.995   1.508  -0.995  0.00  0.00    +0.029 A 
ATOM      5  C   LIG    1       -0.982   1.182  -1.897  0.00  0.00    +0.003 A 
ATOM      6  C   LIG    1        0.223   0.642  -1.439  0.00  0.00    +0.013 A 
ENDROOT
BRANCH   1   9
ATOM      7  N   LIG    1        2.834   0.186  -0.238  0.00  0.00    -0.281 N 
ATOM      8  H   LIG    1        2.731   0.859  -0.998  0.00  0.00    +0.155 HD
ATOM      9  C   LIG    1        1.694  -0.146   0.466  0.00  0.00    +0.248 C 
ATOM     10  O   LIG    1        1.627  -0.836   1.475  0.00  0.00    -0.270 OA
BRANCH   7  15
ATOM     11  C   LIG    1        8.272  -1.470   0.665  0.00  0.00    +0.044 C 
ATOM     12  C   LIG    1        6.858  -1.021   0.448  0.00  0.00    -0.050 A 
ATOM     13  C   LIG    1        6.543  -0.135  -0.588  0.00  0.00    +0.020 A 
ATOM     14  C   LIG    1        5.213   0.267  -0.816  0.00  0.00    +0.080 A 
ATOM     15  C   LIG    1        4.171  -0.230   0.001  0.00  0.00    +0.048 A 
ATOM     16  C   LIG    1        4.499  -1.130   1.021  0.00  0.00    +0.024 A 
ATOM     17  C   LIG    1        5.824  -1.524   1.239  0.00  0.00    +0.005 A 
BRANCH  14  18
ATOM     18  C   LIG    1        4.913   1.210  -1.929  0.00  0.00    +0.339 C 
ATOM     19  O   LIG    1        3.800   1.591  -2.254  0.00  0.00    -0.245 OA
BRANCH  18  20
ATOM     20  O   LIG    1        6.007   1.638  -2.583  0.00  0.00    -0.477 OA
ATOM     21  H   LIG    1        5.665   2.248  -3.270  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       -3.066   1.673   1.546  0.00  0.00    +0.084 S 
ATOM     23  O   LIG    1       -3.032   3.115   1.715  0.00  0.00    -0.148 OA
ATOM     24  O   LIG    1       -2.975   0.780   2.682  0.00  0.00    -0.148 OA
BRANCH  22  25
ATOM     25  N   LIG    1       -4.553   1.314   0.780  0.00  0.00    -0.218 N 
ATOM     26  C   LIG    1       -5.031   0.067   0.381  0.00  0.00    +0.075 A 
ATOM     27  C   LIG    1       -6.191   0.360  -0.373  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1       -6.939  -0.680  -0.958  0.00  0.00    +0.010 A 
ATOM     29  C   LIG    1       -6.540  -1.998  -0.789  0.00  0.00    +0.001 A 
ATOM     30  C   LIG    1       -5.410  -2.286  -0.037  0.00  0.00    +0.005 A 
ATOM     31  C   LIG    1       -6.386   1.767  -0.386  0.00  0.00    +0.029 A 
ATOM     32  C   LIG    1       -4.617  -1.283   0.570  0.00  0.00    -0.025 A 
ATOM     33  C   LIG    1       -3.456  -1.765   1.399  0.00  0.00    +0.046 C 
ATOM     34  C   LIG    1       -5.362   2.330   0.327  0.00  0.00    +0.113 A 
ENDBRANCH  22  25
ENDBRANCH   3  22
TORSDOF 6