REMARK  Name = BDB012217
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -0.120  -1.527   1.091  0.00  0.00    -0.276 OA
ATOM      2  C   LIG    1        0.122  -0.354   0.802  0.00  0.00    +0.216 C 
ATOM      3  N   LIG    1        1.426   0.147   0.748  0.00  0.00    -0.301 N 
ATOM      4  C   LIG    1        1.762   1.418   0.106  0.00  0.00    +0.108 C 
ATOM      5  C   LIG    1        3.042   2.038   0.665  0.00  0.00    +0.029 C 
ATOM      6  C   LIG    1        4.216   1.054   0.768  0.00  0.00    +0.045 C 
ATOM      7  C   LIG    1        3.765  -0.241   1.453  0.00  0.00    +0.029 C 
ATOM      8  C   LIG    1        2.510  -0.829   0.821  0.00  0.00    +0.108 C 
ENDROOT
BRANCH   6   9
ATOM      9  C   LIG    1        4.933   0.796  -0.529  0.00  0.00    +0.095 A 
ATOM     10  C   LIG    1        6.318   0.525  -0.710  0.00  0.00    +0.047 A 
ATOM     11  C   LIG    1        6.449   0.358  -2.079  0.00  0.00    +0.168 A 
ATOM     12  C   LIG    1        7.648   0.072  -2.728  0.00  0.00    +0.052 A 
ATOM     13  C   LIG    1        8.776  -0.050  -1.911  0.00  0.00    +0.042 A 
ATOM     14  C   LIG    1        8.676   0.112  -0.529  0.00  0.00    +0.124 A 
ATOM     15  F   LIG    1        9.778  -0.012   0.222  0.00  0.00    -0.205 F 
ATOM     16  O   LIG    1        5.236   0.517  -2.667  0.00  0.00    -0.354 OA
ATOM     17  C   LIG    1        7.460   0.399   0.099  0.00  0.00    +0.052 A 
ATOM     18  N   LIG    1        4.283   0.790  -1.701  0.00  0.00    -0.082 NA
ENDBRANCH   6   9
BRANCH   2  19
ATOM     19  C   LIG    1       -1.006   0.630   0.522  0.00  0.00    +0.096 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -2.384  -0.025   0.625  0.00  0.00    +0.017 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -3.500   0.996   0.415  0.00  0.00    +0.075 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -4.852   0.323   0.381  0.00  0.00    +0.110 A 
ATOM     23  N   LIG    1       -5.312  -0.166   1.574  0.00  0.00    -0.310 N 
ATOM     24  H   LIG    1       -4.767  -0.079   2.419  0.00  0.00    +0.170 HD
ATOM     25  C   LIG    1       -6.520  -0.801   1.710  0.00  0.00    +0.259 A 
ATOM     26  O   LIG    1       -6.918  -1.219   2.791  0.00  0.00    -0.267 OA
ATOM     27  C   LIG    1       -7.307  -0.941   0.474  0.00  0.00    +0.065 A 
ATOM     28  C   LIG    1       -6.758  -0.416  -0.700  0.00  0.00    +0.078 A 
ATOM     29  C   LIG    1       -7.483  -0.536  -1.886  0.00  0.00    +0.028 A 
ATOM     30  C   LIG    1       -8.731  -1.168  -1.897  0.00  0.00    +0.002 A 
ATOM     31  C   LIG    1       -9.265  -1.687  -0.717  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1       -8.553  -1.575   0.477  0.00  0.00    +0.015 A 
ATOM     33  N   LIG    1       -5.508   0.227  -0.729  0.00  0.00    -0.234 NA
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH   2  19
TORSDOF 5