REMARK  Name = BDB028814
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -4.642   0.983   0.753  0.00  0.00    -0.275 OA
ATOM      2  C   LIG    1       -3.563   0.432   0.553  0.00  0.00    +0.219 C 
ATOM      3  N   LIG    1       -3.388  -0.900   0.832  0.00  0.00    -0.255 N 
ATOM      4  H   LIG    1       -4.208  -1.389   1.166  0.00  0.00    +0.158 HD
ATOM      5  C   LIG    1       -2.292  -1.685   0.564  0.00  0.00    +0.233 C 
ATOM      6  O   LIG    1       -2.341  -2.903   0.730  0.00  0.00    -0.274 OA
ATOM      7  C   LIG    1       -1.037  -0.973   0.079  0.00  0.00    +0.138 C 
ATOM      8  C   LIG    1       -1.426   0.258  -0.740  0.00  0.00    +0.033 C 
ATOM      9  C   LIG    1       -2.362   1.180   0.028  0.00  0.00    +0.098 C 
ENDROOT
BRANCH   7  10
ATOM     10  S   LIG    1       -0.011  -0.574   1.552  0.00  0.00    -0.112 S 
BRANCH  10  11
ATOM     11  C   LIG    1        1.536  -0.179   0.760  0.00  0.00    +0.010 A 
ATOM     12  C   LIG    1        2.040   1.122   0.848  0.00  0.00    +0.030 A 
ATOM     13  C   LIG    1        3.251   1.439   0.233  0.00  0.00    +0.019 A 
ATOM     14 BR   LIG    1        3.922   3.204   0.341  0.00  0.00    -0.050 Br
ATOM     15  C   LIG    1        3.972   0.469  -0.462  0.00  0.00    +0.015 A 
ATOM     16  C   LIG    1        3.479  -0.833  -0.536  0.00  0.00    +0.002 A 
ATOM     17  C   LIG    1        2.267  -1.157   0.076  0.00  0.00    +0.015 A 
ENDBRANCH  10  11
ENDBRANCH   7  10
TORSDOF 2