REMARK  Name = BDB001192
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.414   1.429   1.362  0.00  0.00    +0.039 A 
ATOM      2  C   LIG    1        0.711   0.934   2.035  0.00  0.00    +0.042 A 
ATOM      3  C   LIG    1        1.847   1.739   2.168  0.00  0.00    +0.112 A 
ATOM      4  C   LIG    1        1.863   3.041   1.661  0.00  0.00    +0.029 A 
ATOM      5  C   LIG    1        0.736   3.539   1.009  0.00  0.00    +0.003 A 
ATOM      6  C   LIG    1       -0.401   2.739   0.860  0.00  0.00    +0.013 A 
ENDROOT
BRANCH   1   9
ATOM      7  N   LIG    1       -2.395   0.755   0.125  0.00  0.00    -0.281 N 
ATOM      8  H   LIG    1       -2.058   1.433  -0.559  0.00  0.00    +0.155 HD
ATOM      9  C   LIG    1       -1.606   0.537   1.237  0.00  0.00    +0.248 C 
ATOM     10  O   LIG    1       -1.771  -0.324   2.093  0.00  0.00    -0.270 OA
BRANCH   7  15
ATOM     11  C   LIG    1       -7.259  -1.887  -1.456  0.00  0.00    +0.044 C 
ATOM     12  C   LIG    1       -6.007  -1.179  -1.028  0.00  0.00    -0.050 A 
ATOM     13  C   LIG    1       -5.419  -0.213  -1.850  0.00  0.00    +0.020 A 
ATOM     14  C   LIG    1       -4.227   0.432  -1.469  0.00  0.00    +0.080 A 
ATOM     15  C   LIG    1       -3.597   0.097  -0.248  0.00  0.00    +0.048 A 
ATOM     16  C   LIG    1       -4.192  -0.879   0.559  0.00  0.00    +0.024 A 
ATOM     17  C   LIG    1       -5.378  -1.514   0.172  0.00  0.00    +0.005 A 
BRANCH  14  18
ATOM     18  C   LIG    1       -3.638   1.471  -2.360  0.00  0.00    +0.339 C 
ATOM     19  O   LIG    1       -2.637   2.126  -2.118  0.00  0.00    -0.245 OA
BRANCH  18  20
ATOM     20  O   LIG    1       -4.317   1.646  -3.507  0.00  0.00    -0.477 OA
ATOM     21  H   LIG    1       -3.822   2.342  -3.988  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        3.281   1.107   2.995  0.00  0.00    +0.084 S 
ATOM     23  O   LIG    1        4.410   1.972   2.704  0.00  0.00    -0.148 OA
ATOM     24  O   LIG    1        2.899   0.771   4.353  0.00  0.00    -0.148 OA
BRANCH  22  25
ATOM     25  N   LIG    1        3.615  -0.364   2.203  0.00  0.00    -0.218 N 
ATOM     26  C   LIG    1        4.046  -0.476   0.897  0.00  0.00    +0.072 A 
ATOM     27  C   LIG    1        4.032  -1.846   0.606  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1        4.426  -2.278  -0.677  0.00  0.00    +0.013 A 
ATOM     29  C   LIG    1        4.836  -1.342  -1.639  0.00  0.00    -0.050 A 
ATOM     30  C   LIG    1        4.827   0.019  -1.325  0.00  0.00    +0.005 A 
ATOM     31  C   LIG    1        5.227  -1.800  -3.014  0.00  0.00    +0.044 C 
ATOM     32  C   LIG    1        3.575  -2.533   1.767  0.00  0.00    +0.029 A 
ATOM     33  C   LIG    1        4.441   0.474  -0.060  0.00  0.00    +0.028 A 
ATOM     34  C   LIG    1        3.308  -1.591   2.734  0.00  0.00    +0.113 A 
ENDBRANCH  22  25
ENDBRANCH   3  22
TORSDOF 6