REMARK  Name = BDB004039
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.375   0.066   0.462  0.00  0.00    +0.221 A 
ATOM      2  N   LIG    1       -0.795  -0.568   0.272  0.00  0.00    -0.199 NA
ATOM      3  C   LIG    1       -1.915  -0.018   0.772  0.00  0.00    +0.128 A 
ATOM      4  C   LIG    1       -1.879   1.146   1.503  0.00  0.00    +0.063 A 
ATOM      5  C   LIG    1       -0.646   1.726   1.657  0.00  0.00    +0.118 A 
ATOM      6  N   LIG    1        0.482   1.214   1.143  0.00  0.00    -0.223 NA
ENDROOT
BRANCH   1   7
ATOM      7  N   LIG    1        1.482  -0.555  -0.098  0.00  0.00    -0.281 N 
ATOM      8  H   LIG    1        1.219  -1.412  -0.570  0.00  0.00    +0.155 HD
BRANCH   7  12
ATOM      9  C   LIG    1        5.639   0.154  -0.348  0.00  0.00    +0.062 A 
ATOM     10  C   LIG    1        5.067  -0.977  -0.938  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        3.691  -1.175  -0.833  0.00  0.00    +0.139 A 
ATOM     12  C   LIG    1        2.852  -0.272  -0.150  0.00  0.00    +0.076 A 
ATOM     13  C   LIG    1        3.445   0.850   0.431  0.00  0.00    +0.028 A 
ATOM     14  C   LIG    1        4.826   1.065   0.335  0.00  0.00    +0.017 A 
BRANCH   9  16
ATOM     15  O   LIG    1        7.668   1.384   0.062  0.00  0.00    -0.245 OA
ATOM     16  C   LIG    1        7.095   0.426  -0.421  0.00  0.00    +0.337 C 
BRANCH  16  17
ATOM     17  O   LIG    1        7.768  -0.519  -1.100  0.00  0.00    -0.477 OA
ATOM     18  H   LIG    1        8.698  -0.210  -1.065  0.00  0.00    +0.295 HD
ENDBRANCH  16  17
ENDBRANCH   9  16
BRANCH  11  19
ATOM     19  O   LIG    1        3.107  -2.280  -1.406  0.00  0.00    -0.505 OA
ATOM     20  H   LIG    1        3.799  -2.811  -1.834  0.00  0.00    +0.292 HD
ENDBRANCH  11  19
ENDBRANCH   7  12
ENDBRANCH   1   7
BRANCH   3  21
ATOM     21  N   LIG    1       -3.088  -0.737   0.542  0.00  0.00    -0.298 N 
ATOM     22  H   LIG    1       -2.862  -1.626   0.101  0.00  0.00    +0.154 HD
BRANCH  21  23
ATOM     23  C   LIG    1       -4.447  -0.391   0.411  0.00  0.00    +0.051 A 
ATOM     24  C   LIG    1       -5.434  -1.399   0.473  0.00  0.00    +0.062 A 
ATOM     25 CL   LIG    1       -4.989  -3.065   0.638  0.00  0.00    -0.082 Cl
ATOM     26  C   LIG    1       -6.797  -1.093   0.397  0.00  0.00    +0.022 A 
ATOM     27  C   LIG    1       -7.204   0.231   0.259  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1       -6.249   1.242   0.193  0.00  0.00    +0.002 A 
ATOM     29  C   LIG    1       -4.886   0.933   0.271  0.00  0.00    +0.025 A 
ENDBRANCH  21  23
ENDBRANCH   3  21
TORSDOF 7