REMARK  Name = BDB022031
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.925   1.208   0.420  0.00  0.00    +0.247 C 
ATOM      2  N   LIG    1       -1.637   0.723   0.157  0.00  0.00    -0.297 N 
ATOM      3  C   LIG    1       -0.576   1.718   0.061  0.00  0.00    +0.109 C 
ATOM      4  C   LIG    1        0.795   1.134   0.381  0.00  0.00    +0.032 C 
ATOM      5  C   LIG    1        1.079  -0.119  -0.455  0.00  0.00    +0.078 C 
ATOM      6  C   LIG    1       -0.054  -1.133  -0.256  0.00  0.00    +0.032 C 
ATOM      7  C   LIG    1       -1.411  -0.523  -0.578  0.00  0.00    +0.109 C 
ATOM      8  O   LIG    1       -3.180   2.393   0.617  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1  11
ATOM      9  C   LIG    1       -5.142   1.299  -1.538  0.00  0.00    +0.044 C 
ATOM     10  C   LIG    1       -5.097   0.278  -0.437  0.00  0.00    -0.038 A 
ATOM     11  C   LIG    1       -4.042   0.238   0.491  0.00  0.00    +0.040 A 
ATOM     12  C   LIG    1       -4.037  -0.697   1.537  0.00  0.00    +0.013 A 
ATOM     13  C   LIG    1       -5.080  -1.613   1.653  0.00  0.00    +0.001 A 
ATOM     14  C   LIG    1       -6.130  -1.588   0.736  0.00  0.00    +0.000 A 
ATOM     15  C   LIG    1       -6.142  -0.646  -0.298  0.00  0.00    +0.004 A 
ENDBRANCH   1  11
BRANCH   5  16
ATOM     16  C   LIG    1        2.433  -0.730  -0.085  0.00  0.00    +0.221 C 
ATOM     17  N   LIG    1        3.488   0.123  -0.352  0.00  0.00    -0.281 N 
ATOM     18  H   LIG    1        3.311   0.886  -0.998  0.00  0.00    +0.155 HD
ATOM     19  O   LIG    1        2.531  -1.876   0.336  0.00  0.00    -0.275 OA
BRANCH  17  20
ATOM     20  C   LIG    1        4.853  -0.086  -0.043  0.00  0.00    +0.105 A 
ATOM     21  C   LIG    1        5.348  -0.952   0.935  0.00  0.00    +0.147 A 
ATOM     22  F   LIG    1        4.536  -1.626   1.760  0.00  0.00    -0.203 F 
ATOM     23  C   LIG    1        6.723  -1.082   1.152  0.00  0.00    +0.040 A 
ATOM     24  C   LIG    1        7.630  -0.334   0.404  0.00  0.00    +0.006 A 
ATOM     25  C   LIG    1        7.156   0.558  -0.554  0.00  0.00    +0.040 A 
ATOM     26  C   LIG    1        5.783   0.678  -0.761  0.00  0.00    +0.147 A 
ATOM     27  F   LIG    1        5.344   1.546  -1.688  0.00  0.00    -0.203 F 
ENDBRANCH  17  20
ENDBRANCH   5  16
TORSDOF 3