REMARK  Name = BDB002581
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.854   0.054  -0.156  0.00  0.00    -0.279 N 
ATOM      2  H   LIG    1        2.385  -0.775   0.088  0.00  0.00    +0.155 HD
ATOM      3  C   LIG    1        2.616   1.116  -0.608  0.00  0.00    +0.284 C 
ATOM      4  O   LIG    1        2.185   2.210  -0.957  0.00  0.00    -0.266 OA
ENDROOT
BRANCH   1   8
ATOM      5  C   LIG    1       -2.329  -0.328   0.387  0.00  0.00    -0.045 A 
ATOM      6  C   LIG    1       -1.796   0.876  -0.094  0.00  0.00    +0.006 A 
ATOM      7  C   LIG    1       -0.417   1.030  -0.283  0.00  0.00    +0.023 A 
ATOM      8  C   LIG    1        0.458  -0.017   0.005  0.00  0.00    +0.034 A 
ATOM      9  C   LIG    1       -0.069  -1.220   0.486  0.00  0.00    +0.023 A 
ATOM     10  C   LIG    1       -1.446  -1.375   0.675  0.00  0.00    +0.006 A 
BRANCH   5  12
ATOM     11  C   LIG    1       -4.366   0.458   1.648  0.00  0.00    +0.012 C 
ATOM     12  C   LIG    1       -3.821  -0.513   0.598  0.00  0.00    +0.013 C 
ATOM     13  C   LIG    1       -4.596  -0.386  -0.716  0.00  0.00    +0.012 C 
ENDBRANCH   5  12
ENDBRANCH   1   8
BRANCH   3  14
ATOM     14  C   LIG    1        4.036   0.809  -0.637  0.00  0.00    +0.191 A 
ATOM     15  O   LIG    1        4.466  -0.431  -0.237  0.00  0.00    -0.444 OA
ATOM     16  C   LIG    1        5.820  -0.445  -0.363  0.00  0.00    +0.171 A 
ATOM     17 BR   LIG    1        6.918  -1.939   0.063  0.00  0.00    -0.008 Br
ATOM     18  C   LIG    1        6.272   0.764  -0.838  0.00  0.00    +0.058 A 
ATOM     19  C   LIG    1        5.124   1.573  -1.015  0.00  0.00    +0.056 A 
ENDBRANCH   3  14
TORSDOF 3