REMARK  Name = BDB039625
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.036  -1.207  -0.227  0.00  0.00    -0.326 N 
ATOM      2  C   LIG    1        0.983  -0.790   0.727  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1       -0.382  -0.600   0.023  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.868  -1.806  -0.692  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1        0.260  -2.548  -1.306  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        1.548  -1.720  -1.518  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        5.683   0.798   0.033  0.00  0.00    +0.126 A 
ATOM      8  N   LIG    1        5.243   0.125   1.129  0.00  0.00    -0.245 NA
ATOM      9  C   LIG    1        4.059  -0.541   1.017  0.00  0.00    +0.060 A 
ATOM     10  C   LIG    1        3.673  -1.325   2.240  0.00  0.00    +0.067 C 
ATOM     11  C   LIG    1        3.260  -0.545  -0.151  0.00  0.00    +0.051 A 
ATOM     12  C   LIG    1        3.785   0.153  -1.251  0.00  0.00    +0.027 A 
ATOM     13  C   LIG    1        4.999   0.833  -1.167  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        8.863   1.932   1.728  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        7.552   1.425   1.430  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        7.075   0.807   2.082  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        6.990   1.518   0.174  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        7.497   2.119  -0.765  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -1.891  -1.461  -1.693  0.00  0.00    +0.122 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.167  -0.930  -1.081  0.00  0.00    +0.004 A 
ATOM     21  C   LIG    1       -3.661   0.327  -1.445  0.00  0.00    +0.153 A 
ATOM     22  F   LIG    1       -2.992   1.079  -2.334  0.00  0.00    -0.203 F 
ATOM     23  C   LIG    1       -4.843   0.820  -0.894  0.00  0.00    +0.104 A 
ATOM     24  N   LIG    1       -5.329   2.088  -1.264  0.00  0.00    -0.317 N 
ATOM     25  H   LIG    1       -4.813   2.645  -1.937  0.00  0.00    +0.169 HD
ATOM     26  C   LIG    1       -6.488   2.644  -0.764  0.00  0.00    +0.278 A 
ATOM     27  C   LIG    1       -7.184   1.828   0.180  0.00  0.00    +0.167 A 
ATOM     28  N   LIG    1       -6.722   0.592   0.548  0.00  0.00    -0.222 N 
ATOM     29  N   LIG    1       -7.515  -0.034   1.453  0.00  0.00    -0.171 NA
ATOM     30  C   LIG    1       -8.507   0.843   1.657  0.00  0.00    +0.174 A 
ATOM     31  C   LIG    1       -8.338   2.001   0.891  0.00  0.00    +0.174 A 
ATOM     32  F   LIG    1       -9.148   3.061   0.865  0.00  0.00    -0.201 F 
ATOM     33  O   LIG    1       -6.852   3.756  -1.132  0.00  0.00    -0.265 OA
ATOM     34  C   LIG    1       -5.541   0.039   0.031  0.00  0.00    +0.092 A 
ATOM     35  C   LIG    1       -5.077  -1.221   0.410  0.00  0.00    +0.030 A 
ATOM     36  C   LIG    1       -3.891  -1.701  -0.151  0.00  0.00    +0.010 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4