REMARK  Name = BDB003998
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.755   0.298   0.592  0.00  0.00    +0.317 C 
ATOM      2  O   LIG    1       -2.467   1.561  -0.016  0.00  0.00    -0.378 OA
ATOM      3  N   LIG    1       -1.134   1.515  -0.480  0.00  0.00    -0.088 NA
ATOM      4  C   LIG    1       -0.543   0.546   0.152  0.00  0.00    +0.091 C 
ATOM      5  C   LIG    1       -1.425  -0.205   1.095  0.00  0.00    +0.118 C 
ENDROOT
BRANCH   4   6
ATOM      6  C   LIG    1        0.887   0.208  -0.031  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1        1.626   0.897  -1.002  0.00  0.00    +0.025 A 
ATOM      8  C   LIG    1        2.974   0.593  -1.190  0.00  0.00    +0.018 A 
ATOM      9 BR   LIG    1        3.970   1.521  -2.502  0.00  0.00    -0.050 Br
ATOM     10  C   LIG    1        3.595  -0.387  -0.419  0.00  0.00    +0.015 A 
ATOM     11  C   LIG    1        2.862  -1.071   0.551  0.00  0.00    +0.002 A 
ATOM     12  C   LIG    1        1.510  -0.774   0.748  0.00  0.00    +0.010 A 
ENDBRANCH   4   6
BRANCH   1  14
ATOM     13  O   LIG    1       -3.847  -1.730  -0.170  0.00  0.00    -0.247 OA
ATOM     14  C   LIG    1       -3.352  -0.646  -0.442  0.00  0.00    +0.349 C 
BRANCH  14  15
ATOM     15  O   LIG    1       -3.235  -0.190  -1.715  0.00  0.00    -0.478 OA
ATOM     16  H   LIG    1       -2.762   0.678  -1.718  0.00  0.00    +0.295 HD
ENDBRANCH  14  15
ENDBRANCH   1  14
TORSDOF 3