REMARK  Name = BDB008960
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -3.050  -0.251  -2.781  0.00  0.00    -0.266 OA
ATOM      2  C   LIG    1       -2.042  -0.564  -2.155  0.00  0.00    +0.268 A 
ATOM      3  C   LIG    1       -1.831  -0.141  -0.748  0.00  0.00    +0.023 A 
ATOM      4  C   LIG    1       -2.934   0.673  -0.127  0.00  0.00    +0.041 C 
ATOM      5  C   LIG    1       -2.542   1.295   1.214  0.00  0.00    +0.005 C 
ATOM      6  C   LIG    1       -1.761   0.304   2.067  0.00  0.00    +0.005 C 
ATOM      7  C   LIG    1       -0.486  -0.148   1.349  0.00  0.00    +0.037 C 
ATOM      8  C   LIG    1       -0.711  -0.497  -0.095  0.00  0.00    -0.016 A 
ATOM      9  C   LIG    1        0.294  -1.296  -0.868  0.00  0.00    +0.070 A 
ATOM     10  N   LIG    1        0.104  -1.700  -2.091  0.00  0.00    -0.175 NA
ATOM     11  N   LIG    1       -1.055  -1.337  -2.700  0.00  0.00    -0.243 N 
ATOM     12  H   LIG    1       -1.177  -1.636  -3.662  0.00  0.00    +0.192 HD
ENDROOT
BRANCH   9  13
ATOM     13  C   LIG    1        1.616  -1.705  -0.225  0.00  0.00    +0.101 C 
BRANCH  13  14
ATOM     14  C   LIG    1        2.521  -0.533   0.034  0.00  0.00    +0.010 A 
ATOM     15  C   LIG    1        2.989   0.455  -0.807  0.00  0.00    +0.028 A 
ATOM     16 BR   LIG    1        2.602   0.647  -2.647  0.00  0.00    -0.049 Br
ATOM     17  C   LIG    1        3.851   1.385  -0.169  0.00  0.00    +0.023 A 
ATOM     18  C   LIG    1        4.047   1.068   1.156  0.00  0.00    +0.046 A 
ATOM     19  S   LIG    1        3.206  -0.348   1.607  0.00  0.00    -0.100 S 
ENDBRANCH  13  14
ENDBRANCH   9  13
TORSDOF 2