REMARK  Name = BDB039637
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.593  -0.407   1.148  0.00  0.00    -0.324 N 
ATOM      2  C   LIG    1       -1.433   0.376   2.389  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1        0.058   0.497   2.789  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1        0.714  -0.802   2.991  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1        0.233  -1.832   2.057  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1       -0.470  -1.292   0.788  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1       -4.577   0.529  -1.618  0.00  0.00    +0.129 A 
ATOM      8  N   LIG    1       -3.444  -0.031  -2.085  0.00  0.00    -0.213 NA
ATOM      9  C   LIG    1       -2.492  -0.321  -1.168  0.00  0.00    +0.235 A 
ATOM     10  F   LIG    1       -1.369  -0.861  -1.671  0.00  0.00    -0.182 F 
ATOM     11  C   LIG    1       -2.579  -0.085   0.222  0.00  0.00    +0.085 A 
ATOM     12  C   LIG    1       -3.788   0.494   0.638  0.00  0.00    +0.030 A 
ATOM     13  C   LIG    1       -4.795   0.808  -0.277  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1       -7.998   0.666  -3.230  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1       -6.930   0.531  -2.271  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1       -7.065  -0.119  -1.507  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1       -5.629   0.851  -2.634  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1       -5.337   1.354  -3.712  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1        2.165  -0.736   3.171  0.00  0.00    +0.119 C 
BRANCH  19  20
ATOM     20  C   LIG    1        2.986  -0.312   1.968  0.00  0.00    -0.031 A 
ATOM     21  C   LIG    1        3.486  -1.269   1.069  0.00  0.00    +0.031 A 
ATOM     22  C   LIG    1        4.242  -0.870  -0.034  0.00  0.00    +0.050 A 
ATOM     23  N   LIG    1        4.737  -1.858  -0.925  0.00  0.00    -0.320 N 
ATOM     24  H   LIG    1        4.539  -2.836  -0.759  0.00  0.00    +0.169 HD
ATOM     25  C   LIG    1        5.507  -1.600  -2.057  0.00  0.00    +0.279 A 
ATOM     26  C   LIG    1        5.783  -0.187  -2.283  0.00  0.00    +0.178 A 
ATOM     27  C   LIG    1        5.298   0.809  -1.410  0.00  0.00    +0.055 A 
ATOM     28  C   LIG    1        5.747   1.987  -1.934  0.00  0.00    +0.239 A 
ATOM     29  O   LIG    1        6.466   1.719  -3.060  0.00  0.00    -0.362 OA
ATOM     30  N   LIG    1        6.494   0.344  -3.285  0.00  0.00    -0.073 NA
ATOM     31  O   LIG    1        5.899  -2.520  -2.769  0.00  0.00    -0.265 OA
ATOM     32  C   LIG    1        4.510   0.501  -0.248  0.00  0.00    +0.011 A 
ATOM     33  C   LIG    1        4.028   1.456   0.642  0.00  0.00    +0.011 A 
ATOM     34  C   LIG    1        3.275   1.047   1.746  0.00  0.00    +0.005 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4