REMARK  Name = BDB044017
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.417  -0.216   2.911  0.00  0.00    +0.149 C 
ATOM      2  N   LIG    1       -2.176  -0.317   1.484  0.00  0.00    -0.339 N 
ATOM      3  C   LIG    1       -3.093  -0.069   0.479  0.00  0.00    +0.055 A 
ATOM      4  C   LIG    1       -4.428   0.528   0.613  0.00  0.00    +0.011 A 
ATOM      5  C   LIG    1       -5.553   0.011  -0.063  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1       -5.536  -1.189  -0.952  0.00  0.00    +0.245 C 
ATOM      7  N   LIG    1       -4.457  -1.476  -1.750  0.00  0.00    -0.307 N 
ATOM      8  H   LIG    1       -4.578  -2.308  -2.311  0.00  0.00    +0.149 HD
ATOM      9  C   LIG    1       -3.288  -0.660  -1.975  0.00  0.00    +0.142 C 
ATOM     10  O   LIG    1       -6.522  -1.923  -1.003  0.00  0.00    -0.270 OA
ATOM     11  C   LIG    1       -6.809   0.623   0.110  0.00  0.00    +0.014 A 
ATOM     12  C   LIG    1       -6.949   1.761   0.903  0.00  0.00    +0.001 A 
ATOM     13  C   LIG    1       -5.834   2.304   1.530  0.00  0.00    +0.001 A 
ATOM     14  C   LIG    1       -4.585   1.697   1.381  0.00  0.00    +0.011 A 
ATOM     15  C   LIG    1       -2.551  -0.575  -0.692  0.00  0.00    -0.004 A 
ATOM     16  C   LIG    1       -1.224  -0.974  -0.409  0.00  0.00    +0.038 A 
ATOM     17  C   LIG    1       -0.970  -0.732   0.933  0.00  0.00    +0.105 A 
ENDROOT
BRANCH  17  18
ATOM     18  C   LIG    1        0.256  -0.971   1.681  0.00  0.00    +0.263 C 
ATOM     19  N   LIG    1        1.474  -0.645   1.059  0.00  0.00    -0.292 N 
ATOM     20  C   LIG    1        2.686  -0.997   1.795  0.00  0.00    +0.113 C 
ATOM     21  C   LIG    1        3.883  -1.176   0.861  0.00  0.00    +0.054 C 
ATOM     22  C   LIG    1        3.991  -0.043  -0.127  0.00  0.00    -0.041 C 
ATOM     23  C   LIG    1        2.920   0.730  -0.388  0.00  0.00    -0.004 C 
ATOM     24  C   LIG    1        1.564   0.558   0.234  0.00  0.00    +0.135 C 
ATOM     25  O   LIG    1        0.234  -1.450   2.815  0.00  0.00    -0.268 OA
BRANCH  22  26
ATOM     26  C   LIG    1        5.286   0.174  -0.803  0.00  0.00    -0.022 A 
ATOM     27  C   LIG    1        5.822   1.466  -0.939  0.00  0.00    +0.011 A 
ATOM     28  C   LIG    1        7.055   1.666  -1.565  0.00  0.00    +0.039 A 
ATOM     29  C   LIG    1        7.759   0.575  -2.055  0.00  0.00    +0.123 A 
ATOM     30  F   LIG    1        8.941   0.766  -2.655  0.00  0.00    -0.205 F 
ATOM     31  C   LIG    1        7.256  -0.713  -1.928  0.00  0.00    +0.039 A 
ATOM     32  C   LIG    1        6.023  -0.913  -1.301  0.00  0.00    +0.011 A 
ENDBRANCH  22  26
ENDBRANCH  17  18
TORSDOF 2