REMARK  Name = BDB033822
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -0.840  -0.241   2.045  0.00  0.00    -0.286 OA
ATOM      2  C   LIG    1       -1.493  -0.045   1.026  0.00  0.00    +0.201 A 
ATOM      3  C   LIG    1       -2.936  -0.316   1.021  0.00  0.00    +0.068 A 
ATOM      4  C   LIG    1       -3.653  -0.095  -0.145  0.00  0.00    +0.184 A 
ATOM      5  C   LIG    1       -5.026  -0.349  -0.169  0.00  0.00    +0.202 A 
ATOM      6  C   LIG    1       -5.672  -0.820   0.976  0.00  0.00    +0.162 A 
ATOM      7  C   LIG    1       -4.953  -1.041   2.150  0.00  0.00    +0.050 A 
ATOM      8  O   LIG    1       -3.070   0.367  -1.292  0.00  0.00    -0.446 OA
ATOM      9  C   LIG    1       -1.704   0.630  -1.306  0.00  0.00    +0.220 A 
ATOM     10  C   LIG    1       -3.580  -0.789   2.173  0.00  0.00    +0.019 A 
ATOM     11  C   LIG    1       -0.884   0.469  -0.243  0.00  0.00    +0.079 A 
ENDROOT
BRANCH  11  12
ATOM     12  C   LIG    1        0.514   0.765  -0.239  0.00  0.00    +0.027 A 
ATOM     13  C   LIG    1        1.530  -0.118   0.051  0.00  0.00    +0.123 A 
ATOM     14  N   LIG    1        2.717   0.581  -0.043  0.00  0.00    -0.239 N 
ATOM     15  N   LIG    1        2.494   1.875  -0.402  0.00  0.00    -0.174 NA
ATOM     16  C   LIG    1        1.169   1.980  -0.498  0.00  0.00    +0.143 A 
BRANCH  14  17
ATOM     17  C   LIG    1        4.039   0.100   0.178  0.00  0.00    +0.065 A 
ATOM     18  C   LIG    1        5.126   0.971   0.010  0.00  0.00    +0.028 A 
ATOM     19  C   LIG    1        6.431   0.520   0.219  0.00  0.00    +0.002 A 
ATOM     20  C   LIG    1        6.660  -0.800   0.599  0.00  0.00    +0.000 A 
ATOM     21  C   LIG    1        5.586  -1.672   0.770  0.00  0.00    +0.002 A 
ATOM     22  C   LIG    1        4.277  -1.228   0.561  0.00  0.00    +0.028 A 
ENDBRANCH  14  17
ENDBRANCH  11  12
BRANCH   9  23
ATOM     23  C   LIG    1       -1.224   1.089  -2.657  0.00  0.00    +0.451 C 
ATOM     24  F   LIG    1       -0.077   0.483  -3.048  0.00  0.00    -0.163 F 
ATOM     25  F   LIG    1       -1.006   2.428  -2.677  0.00  0.00    -0.163 F 
ATOM     26  F   LIG    1       -2.139   0.833  -3.630  0.00  0.00    -0.163 F 
ENDBRANCH   9  23
BRANCH   6  27
ATOM     27  O   LIG    1       -7.016  -1.062   0.934  0.00  0.00    -0.503 OA
ATOM     28  H   LIG    1       -7.318  -1.377   1.800  0.00  0.00    +0.292 HD
ENDBRANCH   6  27
BRANCH   5  29
ATOM     29  O   LIG    1       -5.753  -0.141  -1.310  0.00  0.00    -0.501 OA
ATOM     30  H   LIG    1       -5.149   0.170  -2.006  0.00  0.00    +0.292 HD
ENDBRANCH   5  29
TORSDOF 5