REMARK  Name = BDB008963
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -1.528   3.314  -1.832  0.00  0.00    -0.266 OA
ATOM      2  C   LIG    1       -0.908   2.267  -1.673  0.00  0.00    +0.268 A 
ATOM      3  C   LIG    1       -1.366   1.221  -0.726  0.00  0.00    +0.023 A 
ATOM      4  C   LIG    1       -2.619   1.524   0.049  0.00  0.00    +0.041 C 
ATOM      5  C   LIG    1       -2.846   0.566   1.220  0.00  0.00    +0.005 C 
ATOM      6  C   LIG    1       -2.555  -0.872   0.812  0.00  0.00    +0.005 C 
ATOM      7  C   LIG    1       -1.109  -1.026   0.328  0.00  0.00    +0.037 C 
ATOM      8  C   LIG    1       -0.668   0.079  -0.592  0.00  0.00    -0.016 A 
ATOM      9  C   LIG    1        0.580  -0.048  -1.411  0.00  0.00    +0.070 A 
ATOM     10  N   LIG    1        0.993   0.864  -2.243  0.00  0.00    -0.175 NA
ATOM     11  N   LIG    1        0.242   1.990  -2.361  0.00  0.00    -0.243 N 
ATOM     12  H   LIG    1        0.572   2.693  -3.014  0.00  0.00    +0.192 HD
ENDROOT
BRANCH   9  13
ATOM     13  C   LIG    1        1.451  -1.293  -1.281  0.00  0.00    +0.099 C 
BRANCH  13  14
ATOM     14  C   LIG    1        2.294  -1.219  -0.042  0.00  0.00    -0.004 A 
ATOM     15  S   LIG    1        2.380  -2.564   1.019  0.00  0.00    -0.101 S 
ATOM     16  C   LIG    1        3.451  -1.749   2.072  0.00  0.00    +0.045 A 
ATOM     17  C   LIG    1        3.756  -0.485   1.622  0.00  0.00    +0.008 A 
ATOM     18  C   LIG    1        3.095  -0.181   0.397  0.00  0.00    +0.011 A 
ENDBRANCH  13  14
ENDBRANCH   9  13
TORSDOF 2