REMARK  Name = BDB042582
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.065   0.764   1.765  0.00  0.00    +0.216 C 
ATOM      2  N   LIG    1       -1.154   0.478   1.170  0.00  0.00    -0.298 N 
ATOM      3  C   LIG    1       -1.319  -0.054  -0.188  0.00  0.00    +0.126 C 
ATOM      4  C   LIG    1       -2.708  -0.669  -0.443  0.00  0.00    +0.124 C 
ATOM      5  N   LIG    1       -3.785   0.278  -0.116  0.00  0.00    -0.327 N 
ATOM      6  C   LIG    1       -3.536   1.229   0.985  0.00  0.00    +0.124 C 
ATOM      7  C   LIG    1       -2.390   0.764   1.903  0.00  0.00    +0.126 C 
ATOM      8  O   LIG    1        0.147   1.199   2.913  0.00  0.00    -0.276 OA
ENDROOT
BRANCH   5   9
ATOM      9  C   LIG    1       -5.048   0.168  -0.679  0.00  0.00    +0.030 A 
ATOM     10  C   LIG    1       -5.481  -1.006  -1.319  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1       -6.757  -1.116  -1.892  0.00  0.00    +0.017 A 
ATOM     12  C   LIG    1       -7.642  -0.039  -1.843  0.00  0.00    +0.059 A 
ATOM     13  C   LIG    1       -7.238   1.141  -1.218  0.00  0.00    +0.017 A 
ATOM     14  C   LIG    1       -5.961   1.236  -0.649  0.00  0.00    +0.024 A 
BRANCH  12  15
ATOM     15  C   LIG    1       -9.000  -0.101  -2.432  0.00  0.00    +0.337 C 
ATOM     16  O   LIG    1       -9.823   0.796  -2.424  0.00  0.00    -0.245 OA
BRANCH  15  17
ATOM     17  O   LIG    1       -9.266  -1.287  -3.008  0.00  0.00    -0.477 OA
ATOM     18  H   LIG    1      -10.180  -1.180  -3.347  0.00  0.00    +0.295 HD
ENDBRANCH  15  17
ENDBRANCH  12  15
ENDBRANCH   5   9
BRANCH   1  19
ATOM     19  C   LIG    1        1.307   0.503   0.928  0.00  0.00    +0.102 C 
BRANCH  19  20
ATOM     20  C   LIG    1        2.574   0.994   1.631  0.00  0.00    +0.062 C 
BRANCH  20  28
ATOM     21  C   LIG    1        6.716  -2.347   1.860  0.00  0.00    +0.044 C 
ATOM     22  C   LIG    1        6.853  -1.462   0.649  0.00  0.00    -0.042 A 
ATOM     23  C   LIG    1        5.899  -0.470   0.326  0.00  0.00    -0.005 A 
ATOM     24  C   LIG    1        6.091   0.325  -0.823  0.00  0.00    +0.082 A 
ATOM     25  C   LIG    1        5.089   1.368  -1.157  0.00  0.00    +0.259 A 
ATOM     26  N   LIG    1        4.017   1.482  -0.299  0.00  0.00    -0.326 N 
ATOM     27  H   LIG    1        3.362   2.217  -0.541  0.00  0.00    +0.169 HD
ATOM     28  C   LIG    1        3.812   0.710   0.817  0.00  0.00    +0.020 A 
ATOM     29  O   LIG    1        5.180   2.101  -2.133  0.00  0.00    -0.267 OA
ATOM     30  C   LIG    1        7.209   0.133  -1.632  0.00  0.00    +0.136 A 
ATOM     31  F   LIG    1        7.420   0.870  -2.731  0.00  0.00    -0.205 F 
ATOM     32  C   LIG    1        8.148  -0.842  -1.317  0.00  0.00    +0.039 A 
ATOM     33  C   LIG    1        4.702  -0.236   1.152  0.00  0.00    +0.030 A 
ATOM     34  C   LIG    1        7.972  -1.635  -0.184  0.00  0.00    +0.007 A 
ENDBRANCH  20  28
ENDBRANCH  19  20
ENDBRANCH   1  19
TORSDOF 6