REMARK  Name = BDB049512
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.293   0.839   0.624  0.00  0.00    -0.296 NA
ATOM      2  C   LIG    1       -0.469   0.576  -0.555  0.00  0.00    +0.094 C 
ATOM      3  C   LIG    1        0.511  -0.539  -0.117  0.00  0.00    +0.051 C 
ATOM      4  C   LIG    1       -0.068  -1.058   1.234  0.00  0.00    +0.079 C 
ATOM      5  C   LIG    1       -1.492  -0.460   1.262  0.00  0.00    +0.104 C 
ENDROOT
BRANCH   3   6
ATOM      6  C   LIG    1        1.951  -0.055  -0.033  0.00  0.00    -0.041 A 
ATOM      7  C   LIG    1        2.945  -0.686  -0.799  0.00  0.00    +0.006 A 
ATOM      8  C   LIG    1        4.273  -0.261  -0.735  0.00  0.00    +0.027 A 
ATOM      9  C   LIG    1        4.611   0.812   0.091  0.00  0.00    +0.088 A 
ATOM     10  C   LIG    1        3.643   1.446   0.870  0.00  0.00    +0.027 A 
ATOM     11  C   LIG    1        2.317   1.016   0.800  0.00  0.00    +0.006 A 
BRANCH   9  12
ATOM     12  S   LIG    1        6.300   1.354   0.183  0.00  0.00    -0.006 S 
ATOM     13  O   LIG    1        7.138   0.265  -0.283  0.00  0.00    -0.170 OA
ATOM     14  O   LIG    1        6.503   1.938   1.496  0.00  0.00    -0.170 OA
ATOM     15  C   LIG    1        6.373   2.655  -1.019  0.00  0.00    +0.200 C 
ENDBRANCH   9  12
ENDBRANCH   3   6
BRANCH   4  16
ATOM     16  N   LIG    1       -0.010  -2.506   1.536  0.00  0.00    -0.304 NA
ATOM     17  C   LIG    1        1.360  -2.944   1.807  0.00  0.00    +0.104 C 
ATOM     18  C   LIG    1       -0.626  -3.376   0.538  0.00  0.00    +0.104 C 
ENDBRANCH   4  16
BRANCH   1  19
ATOM     19  C   LIG    1       -2.485   1.660   0.414  0.00  0.00    +0.122 C 
BRANCH  19  22
ATOM     20  C   LIG    1       -4.933   0.225   1.560  0.00  0.00    +0.044 C 
ATOM     21  C   LIG    1       -4.724   0.421   0.083  0.00  0.00    -0.043 A 
ATOM     22  C   LIG    1       -3.599   1.096  -0.446  0.00  0.00    +0.005 A 
ATOM     23  C   LIG    1       -3.531   1.279  -1.837  0.00  0.00    +0.128 A 
ATOM     24  F   LIG    1       -2.504   1.956  -2.373  0.00  0.00    -0.205 F 
ATOM     25  C   LIG    1       -4.505   0.782  -2.698  0.00  0.00    +0.039 A 
ATOM     26  C   LIG    1       -5.589   0.089  -2.178  0.00  0.00    +0.003 A 
ATOM     27  C   LIG    1       -5.699  -0.087  -0.798  0.00  0.00    +0.004 A 
ENDBRANCH  19  22
ENDBRANCH   1  19
TORSDOF 5