REMARK  Name = BDB028827
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -4.923   0.603   0.085  0.00  0.00    -0.275 OA
ATOM      2  C   LIG    1       -3.755   0.286   0.288  0.00  0.00    +0.219 C 
ATOM      3  N   LIG    1       -3.436  -0.903   0.892  0.00  0.00    -0.255 N 
ATOM      4  H   LIG    1       -4.221  -1.494   1.129  0.00  0.00    +0.158 HD
ATOM      5  C   LIG    1       -2.205  -1.518   0.919  0.00  0.00    +0.233 C 
ATOM      6  O   LIG    1       -2.135  -2.717   1.184  0.00  0.00    -0.274 OA
ATOM      7  C   LIG    1       -1.007  -0.663   0.504  0.00  0.00    +0.138 C 
ATOM      8  C   LIG    1       -1.339   0.825   0.610  0.00  0.00    +0.033 C 
ATOM      9  C   LIG    1       -2.597   1.125  -0.191  0.00  0.00    +0.098 C 
ENDROOT
BRANCH   7  10
ATOM     10  S   LIG    1        0.422  -1.044   1.594  0.00  0.00    -0.112 S 
BRANCH  10  11
ATOM     11  C   LIG    1        1.760  -0.484   0.559  0.00  0.00    +0.010 A 
ATOM     12  C   LIG    1        2.494   0.646   0.928  0.00  0.00    +0.034 A 
ATOM     13  C   LIG    1        3.543   1.085   0.122  0.00  0.00    +0.042 A 
ATOM     14 CL   LIG    1        4.435   2.486   0.571  0.00  0.00    -0.084 Cl
ATOM     15  C   LIG    1        3.876   0.400  -1.046  0.00  0.00    +0.020 A 
ATOM     16  C   LIG    1        3.156  -0.738  -1.408  0.00  0.00    +0.002 A 
ATOM     17  C   LIG    1        2.103  -1.181  -0.605  0.00  0.00    +0.015 A 
ENDBRANCH  10  11
ENDBRANCH   7  10
TORSDOF 2