REMARK  Name = BDB004116
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -3.918   1.123   2.231  0.00  0.00    -0.275 OA
ATOM      2  C   LIG    1       -3.211   0.548   1.405  0.00  0.00    +0.219 C 
ATOM      3  N   LIG    1       -2.637  -0.660   1.718  0.00  0.00    -0.253 N 
ATOM      4  H   LIG    1       -2.971  -1.034   2.599  0.00  0.00    +0.158 HD
ATOM      5  C   LIG    1       -1.385  -1.160   1.421  0.00  0.00    +0.260 C 
ATOM      6  O   LIG    1       -0.945  -2.070   2.126  0.00  0.00    -0.271 OA
ATOM      7  C   LIG    1       -0.575  -0.491   0.300  0.00  0.00    +0.259 C 
ATOM      8  C   LIG    1       -1.325  -0.511  -1.033  0.00  0.00    +0.055 C 
ATOM      9  C   LIG    1       -2.710   0.133  -1.036  0.00  0.00    +0.013 C 
ATOM     10  C   LIG    1       -2.912   1.171   0.058  0.00  0.00    +0.096 C 
ENDROOT
BRANCH   7  11
ATOM     11  O   LIG    1        0.644  -1.225   0.139  0.00  0.00    -0.480 OA
BRANCH  11  12
ATOM     12  C   LIG    1        1.800  -0.544  -0.111  0.00  0.00    +0.122 A 
ATOM     13  C   LIG    1        1.901   0.762  -0.592  0.00  0.00    +0.047 A 
ATOM     14  C   LIG    1        3.160   1.332  -0.818  0.00  0.00    +0.019 A 
ATOM     15  C   LIG    1        4.314   0.592  -0.569  0.00  0.00    +0.018 A 
ATOM     16 BR   LIG    1        6.011   1.367  -0.877  0.00  0.00    -0.050 Br
ATOM     17  C   LIG    1        4.224  -0.715  -0.101  0.00  0.00    +0.019 A 
ATOM     18  C   LIG    1        2.966  -1.279   0.123  0.00  0.00    +0.047 A 
ENDBRANCH  11  12
ENDBRANCH   7  11
TORSDOF 2