REMARK  Name = BDB039652
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.690  -0.307  -0.589  0.00  0.00    -0.325 N 
ATOM      2  C   LIG    1        1.179   0.417  -1.772  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1       -0.354   0.223  -1.881  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.730  -1.202  -1.927  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1       -0.187  -1.916  -0.753  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        1.347  -1.746  -0.622  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        5.593   0.595   0.563  0.00  0.00    +0.127 A 
ATOM      8  N   LIG    1        5.454  -0.033  -0.632  0.00  0.00    -0.229 NA
ATOM      9  C   LIG    1        4.187  -0.328  -1.009  0.00  0.00    +0.151 A 
ATOM     10 CL   LIG    1        4.165  -1.122  -2.538  0.00  0.00    -0.060 Cl
ATOM     11  C   LIG    1        3.029  -0.035  -0.264  0.00  0.00    +0.067 A 
ATOM     12  C   LIG    1        3.245   0.612   0.963  0.00  0.00    +0.028 A 
ATOM     13  C   LIG    1        4.532   0.932   1.388  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        9.365   0.678   0.331  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        7.958   0.562   0.060  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        7.633   0.041  -0.751  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        6.996   0.918   0.981  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        7.236   1.446   2.060  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -2.157  -1.450  -2.159  0.00  0.00    +0.122 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.126  -0.950  -1.112  0.00  0.00    +0.004 A 
ATOM     21  C   LIG    1       -3.520  -1.784  -0.053  0.00  0.00    +0.130 A 
ATOM     22  F   LIG    1       -3.032  -3.030   0.029  0.00  0.00    -0.205 F 
ATOM     23  C   LIG    1       -4.409  -1.354   0.926  0.00  0.00    +0.068 A 
ATOM     24  C   LIG    1       -4.917  -0.060   0.836  0.00  0.00    +0.092 A 
ATOM     25  C   LIG    1       -4.551   0.794  -0.211  0.00  0.00    +0.068 A 
ATOM     26  N   LIG    1       -5.081   2.094  -0.281  0.00  0.00    -0.319 N 
ATOM     27  H   LIG    1       -4.824   2.719  -1.034  0.00  0.00    +0.169 HD
ATOM     28  C   LIG    1       -5.968   2.614   0.642  0.00  0.00    +0.278 A 
ATOM     29  C   LIG    1       -6.325   1.726   1.701  0.00  0.00    +0.167 A 
ATOM     30  C   LIG    1       -7.148   1.845   2.785  0.00  0.00    +0.174 A 
ATOM     31  C   LIG    1       -7.088   0.623   3.463  0.00  0.00    +0.174 A 
ATOM     32  N   LIG    1       -6.269  -0.242   2.851  0.00  0.00    -0.171 NA
ATOM     33  F   LIG    1       -7.869   2.913   3.132  0.00  0.00    -0.201 F 
ATOM     34  O   LIG    1       -6.387   3.760   0.515  0.00  0.00    -0.265 OA
ATOM     35  N   LIG    1       -5.817   0.456   1.780  0.00  0.00    -0.222 N 
ATOM     36  C   LIG    1       -3.659   0.350  -1.186  0.00  0.00    +0.035 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4