REMARK  Name = BDB039620
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.208   1.477   0.298  0.00  0.00    -0.324 N 
ATOM      2  C   LIG    1        1.725   1.582   1.700  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1        0.259   2.067   1.748  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1       -0.688   1.138   1.088  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1       -0.070   0.500  -0.102  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1        1.132   1.266  -0.699  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1        5.743  -0.738   0.054  0.00  0.00    +0.129 A 
ATOM      8  N   LIG    1        4.632  -1.295  -0.475  0.00  0.00    -0.213 NA
ATOM      9  C   LIG    1        3.494  -0.571  -0.389  0.00  0.00    +0.235 A 
ATOM     10  F   LIG    1        2.397  -1.166  -0.886  0.00  0.00    -0.182 F 
ATOM     11  C   LIG    1        3.381   0.704   0.198  0.00  0.00    +0.085 A 
ATOM     12  C   LIG    1        4.566   1.226   0.736  0.00  0.00    +0.030 A 
ATOM     13  C   LIG    1        5.760   0.509   0.666  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1        9.379  -1.537  -0.630  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1        8.146  -0.835  -0.374  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1        8.037   0.084  -0.782  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1        7.000  -1.546  -0.043  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1        6.994  -2.756   0.151  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1       -1.944   1.836   0.770  0.00  0.00    +0.122 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.087   0.898   0.452  0.00  0.00    +0.004 A 
ATOM     21  C   LIG    1       -3.946   1.175  -0.616  0.00  0.00    +0.152 A 
ATOM     22  F   LIG    1       -3.735   2.262  -1.377  0.00  0.00    -0.203 F 
ATOM     23  C   LIG    1       -5.024   0.340  -0.910  0.00  0.00    +0.086 A 
ATOM     24  N   LIG    1       -5.869   0.651  -2.006  0.00  0.00    -0.317 N 
ATOM     25  H   LIG    1       -5.681   1.475  -2.563  0.00  0.00    +0.169 HD
ATOM     26  C   LIG    1       -6.964  -0.114  -2.377  0.00  0.00    +0.292 A 
ATOM     27  C   LIG    1       -7.165  -1.269  -1.537  0.00  0.00    +0.199 A 
ATOM     28  C   LIG    1       -6.392  -1.640  -0.456  0.00  0.00    +0.035 A 
ATOM     29  C   LIG    1       -6.963  -2.828   0.052  0.00  0.00    +0.050 A 
ATOM     30  C   LIG    1       -8.048  -3.099  -0.755  0.00  0.00    +0.196 A 
ATOM     31  O   LIG    1       -8.180  -2.154  -1.727  0.00  0.00    -0.457 OA
ATOM     32  O   LIG    1       -7.658   0.211  -3.337  0.00  0.00    -0.264 OA
ATOM     33  C   LIG    1       -5.263  -0.801  -0.115  0.00  0.00    +0.012 A 
ATOM     34  C   LIG    1       -4.422  -1.082   0.963  0.00  0.00    +0.011 A 
ATOM     35  C   LIG    1       -3.346  -0.233   1.246  0.00  0.00    +0.008 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4