REMARK  Name = BDB063149
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -2.424   2.578   2.691  0.00  0.00    -0.267 OA
ATOM      2  C   LIG    1       -2.022   1.767   1.853  0.00  0.00    +0.263 A 
ATOM      3  C   LIG    1       -2.956   1.121   0.873  0.00  0.00    +0.078 A 
ATOM      4  C   LIG    1       -4.272   1.306   1.103  0.00  0.00    +0.028 C 
ATOM      5  S   LIG    1       -2.360   0.260  -0.498  0.00  0.00    -0.082 S 
ATOM      6  C   LIG    1       -0.681  -0.076  -0.054  0.00  0.00    +0.036 A 
ATOM      7  C   LIG    1       -0.037   0.547   1.016  0.00  0.00    +0.058 A 
ATOM      8  C   LIG    1        1.312   0.285   1.280  0.00  0.00    +0.053 A 
ATOM      9  C   LIG    1        2.012  -0.612   0.470  0.00  0.00    +0.091 A 
ATOM     10  C   LIG    1        1.378  -1.265  -0.585  0.00  0.00    +0.028 A 
ATOM     11  C   LIG    1        0.035  -0.986  -0.848  0.00  0.00    +0.019 A 
ATOM     12  N   LIG    1       -0.697   1.447   1.854  0.00  0.00    -0.321 N 
ATOM     13  H   LIG    1       -0.179   1.901   2.597  0.00  0.00    +0.169 HD
ENDROOT
BRANCH   4  14
ATOM     14  C   LIG    1       -5.386   0.804   0.289  0.00  0.00    -0.021 A 
ATOM     15  C   LIG    1       -5.697  -0.558   0.254  0.00  0.00    +0.044 A 
ATOM     16  C   LIG    1       -6.772  -0.989  -0.533  0.00  0.00    +0.168 A 
ATOM     17  C   LIG    1       -7.536  -0.096  -1.284  0.00  0.00    +0.147 A 
ATOM     18  C   LIG    1       -7.230   1.263  -1.237  0.00  0.00    +0.048 A 
ATOM     19  C   LIG    1       -6.161   1.710  -0.450  0.00  0.00    +0.011 A 
BRANCH  16  20
ATOM     20  N   LIG    1       -7.076  -2.403  -0.550  0.00  0.00    +0.060 N 
ATOM     21  O   LIG    1       -8.161  -2.761  -0.071  0.00  0.00    -0.126 OA
ATOM     22  O   LIG    1       -6.197  -3.159  -0.990  0.00  0.00    -0.126 OA
ENDBRANCH  16  20
BRANCH  17  23
ATOM     23  O   LIG    1       -8.557  -0.536  -2.073  0.00  0.00    -0.504 OA
ATOM     24  H   LIG    1       -9.018   0.220  -2.473  0.00  0.00    +0.292 HD
ENDBRANCH  17  23
ENDBRANCH   4  14
BRANCH   9  25
ATOM     25  S   LIG    1        3.724  -0.966   0.820  0.00  0.00    +0.001 S 
ATOM     26  O   LIG    1        3.954  -2.333   0.395  0.00  0.00    -0.169 OA
ATOM     27  O   LIG    1        3.950  -0.577   2.199  0.00  0.00    -0.169 OA
BRANCH  25  28
ATOM     28  C   LIG    1        4.575   0.171  -0.281  0.00  0.00    +0.209 C 
BRANCH  28  29
ATOM     29  C   LIG    1        6.065   0.020  -0.089  0.00  0.00    +0.011 A 
ATOM     30  C   LIG    1        6.809  -0.912  -0.840  0.00  0.00    +0.047 A 
ATOM     31 CL   LIG    1        6.092  -1.867  -2.091  0.00  0.00    -0.083 Cl
ATOM     32  C   LIG    1        8.181  -1.086  -0.625  0.00  0.00    +0.020 A 
ATOM     33  C   LIG    1        8.842  -0.331   0.339  0.00  0.00    +0.003 A 
ATOM     34  C   LIG    1        8.132   0.607   1.081  0.00  0.00    +0.020 A 
ATOM     35  C   LIG    1        6.760   0.784   0.869  0.00  0.00    +0.047 A 
ATOM     36 CL   LIG    1        5.980   2.006   1.814  0.00  0.00    -0.083 Cl
ENDBRANCH  28  29
ENDBRANCH  25  28
ENDBRANCH   9  25
TORSDOF 6