REMARK  Name = BDB039576
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.815  -0.552   0.067  0.00  0.00    -0.326 N 
ATOM      2  C   LIG    1        1.335  -1.930   0.323  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1        0.195  -2.337  -0.642  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.957  -1.409  -0.705  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1       -0.525  -0.005  -0.482  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        0.959   0.252  -0.825  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        5.962  -0.058   0.055  0.00  0.00    +0.126 A 
ATOM      8  N   LIG    1        5.371  -0.512   1.181  0.00  0.00    -0.245 NA
ATOM      9  C   LIG    1        4.016  -0.647   1.177  0.00  0.00    +0.060 A 
ATOM     10  C   LIG    1        3.438  -1.090   2.492  0.00  0.00    +0.067 C 
ATOM     11  C   LIG    1        3.199  -0.369   0.058  0.00  0.00    +0.051 A 
ATOM     12  C   LIG    1        3.869   0.117  -1.076  0.00  0.00    +0.027 A 
ATOM     13  C   LIG    1        5.255   0.274  -1.088  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        9.372   1.520  -0.411  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        7.967   1.218  -0.518  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        7.333   1.985  -0.698  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        7.454   0.081   0.094  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        8.160  -0.756   0.647  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -2.019  -1.803   0.231  0.00  0.00    +0.119 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.304  -1.030   0.019  0.00  0.00    -0.029 A 
ATOM     21  C   LIG    1       -3.834  -0.223   1.036  0.00  0.00    +0.031 A 
ATOM     22  C   LIG    1       -5.021   0.488   0.828  0.00  0.00    +0.053 A 
ATOM     23  N   LIG    1       -5.516   1.291   1.882  0.00  0.00    -0.321 N 
ATOM     24  H   LIG    1       -5.016   1.341   2.759  0.00  0.00    +0.169 HD
ATOM     25  C   LIG    1       -6.670   2.050   1.828  0.00  0.00    +0.257 A 
ATOM     26  C   LIG    1       -7.391   1.979   0.567  0.00  0.00    +0.054 A 
ATOM     27  C   LIG    1       -6.928   1.179  -0.527  0.00  0.00    +0.006 A 
ATOM     28  C   LIG    1       -7.765   1.262  -1.616  0.00  0.00    +0.054 A 
ATOM     29  S   LIG    1       -9.101   2.300  -1.320  0.00  0.00    -0.104 S 
ATOM     30  C   LIG    1       -8.562   2.640   0.269  0.00  0.00    +0.059 A 
ATOM     31  O   LIG    1       -7.036   2.724   2.785  0.00  0.00    -0.267 OA
ATOM     32  C   LIG    1       -5.703   0.402  -0.407  0.00  0.00    +0.042 A 
ATOM     33  C   LIG    1       -5.168  -0.405  -1.411  0.00  0.00    +0.133 A 
ATOM     34  F   LIG    1       -5.768  -0.526  -2.604  0.00  0.00    -0.205 F 
ATOM     35  C   LIG    1       -3.985  -1.114  -1.205  0.00  0.00    +0.044 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4