REMARK  Name = BDB054922
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.659   1.820   1.160  0.00  0.00    +0.061 A 
ATOM      2  C   LIG    1       -1.563   1.273   0.269  0.00  0.00    +0.097 A 
ATOM      3  S   LIG    1       -0.725   0.489  -1.002  0.00  0.00    -0.062 S 
ATOM      4  C   LIG    1        0.778   0.849  -0.244  0.00  0.00    +0.109 A 
ATOM      5  N   LIG    1        0.670   1.537   0.876  0.00  0.00    -0.243 NA
ENDROOT
BRANCH   2   6
ATOM      6  C   LIG    1       -3.006   1.393   0.253  0.00  0.00    +0.255 C 
ATOM      7  N   LIG    1       -3.766   0.210   0.199  0.00  0.00    -0.297 N 
ATOM      8  C   LIG    1       -3.319  -1.013   0.871  0.00  0.00    +0.108 C 
ATOM      9  C   LIG    1       -3.956  -2.258   0.262  0.00  0.00    +0.019 C 
ATOM     10  C   LIG    1       -5.476  -2.134   0.219  0.00  0.00    +0.003 C 
ATOM     11  C   LIG    1       -5.886  -0.857  -0.506  0.00  0.00    +0.019 C 
ATOM     12  C   LIG    1       -5.216   0.371   0.103  0.00  0.00    +0.108 C 
ATOM     13  O   LIG    1       -3.550   2.497   0.284  0.00  0.00    -0.269 OA
ENDBRANCH   2   6
BRANCH   4  14
ATOM     14  C   LIG    1        2.074   0.433  -0.817  0.00  0.00    +0.009 A 
ATOM     15  C   LIG    1        3.254   0.967  -0.271  0.00  0.00    +0.045 A 
ATOM     16  C   LIG    1        4.512   0.597  -0.774  0.00  0.00    +0.151 A 
ATOM     17  C   LIG    1        4.626  -0.317  -1.821  0.00  0.00    +0.118 A 
ATOM     18  C   LIG    1        3.457  -0.847  -2.380  0.00  0.00    +0.030 A 
ATOM     19  C   LIG    1        2.199  -0.481  -1.877  0.00  0.00    +0.012 A 
BRANCH  17  20
ATOM     20  S   LIG    1        6.178  -0.723  -2.580  0.00  0.00    -0.004 S 
ATOM     21  O   LIG    1        7.052   0.420  -2.426  0.00  0.00    -0.170 OA
ATOM     22  O   LIG    1        5.869  -1.220  -3.908  0.00  0.00    -0.170 OA
ATOM     23  C   LIG    1        6.811  -2.090  -1.643  0.00  0.00    +0.200 C 
ENDBRANCH  17  20
BRANCH  16  24
ATOM     24  N   LIG    1        5.670   1.148  -0.102  0.00  0.00    +0.058 N 
ATOM     25  O   LIG    1        5.781   2.379  -0.081  0.00  0.00    -0.126 OA
ATOM     26  O   LIG    1        6.413   0.337   0.465  0.00  0.00    -0.126 OA
ENDBRANCH  16  24
ENDBRANCH   4  14
BRANCH   1  28
ATOM     27  C   LIG    1       -1.364   1.780   3.563  0.00  0.00    +0.010 C 
ATOM     28  C   LIG    1       -0.965   2.639   2.373  0.00  0.00    +0.053 C 
ENDBRANCH   1  28
TORSDOF 5