REMARK  Name = BDB047172
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.240   0.189   2.025  0.00  0.00    -0.039 A 
ATOM      2  C   LIG    1        1.043   0.270   0.874  0.00  0.00    +0.033 A 
ATOM      3  C   LIG    1        2.078  -0.653   0.645  0.00  0.00    +0.088 A 
ATOM      4  C   LIG    1        2.307  -1.655   1.590  0.00  0.00    +0.147 A 
ATOM      5  F   LIG    1        3.196  -2.637   1.383  0.00  0.00    -0.203 F 
ATOM      6  C   LIG    1        1.538  -1.725   2.751  0.00  0.00    +0.041 A 
ATOM      7  C   LIG    1        0.515  -0.804   2.974  0.00  0.00    +0.007 A 
ENDROOT
BRANCH   3   8
ATOM      8  N   LIG    1        2.865  -0.560  -0.540  0.00  0.00    -0.249 N 
ATOM      9  C   LIG    1        2.413  -0.156  -1.801  0.00  0.00    +0.200 A 
ATOM     10  C   LIG    1        3.467  -0.220  -2.687  0.00  0.00    +0.071 A 
ATOM     11  C   LIG    1        4.603  -0.649  -1.972  0.00  0.00    +0.071 A 
ATOM     12  C   LIG    1        4.232  -0.823  -0.656  0.00  0.00    +0.200 A 
BRANCH   9  13
ATOM     13  O   LIG    1        1.139   0.159  -2.037  0.00  0.00    -0.493 OA
ATOM     14  H   LIG    1        1.060   0.381  -2.981  0.00  0.00    +0.294 HD
ENDBRANCH   9  13
BRANCH  12  15
ATOM     15  O   LIG    1        4.992  -1.116   0.397  0.00  0.00    -0.493 OA
ATOM     16  H   LIG    1        5.893  -1.286   0.075  0.00  0.00    +0.294 HD
ENDBRANCH  12  15
ENDBRANCH   3   8
BRANCH   1  17
ATOM     17  C   LIG    1       -0.870   1.187   2.279  0.00  0.00    +0.093 C 
BRANCH  17  25
ATOM     18  O   LIG    1       -3.515   2.766  -2.321  0.00  0.00    -0.266 OA
ATOM     19  C   LIG    1       -2.979   2.369  -1.292  0.00  0.00    +0.272 A 
ATOM     20  C   LIG    1       -3.224   1.015  -0.770  0.00  0.00    +0.050 A 
ATOM     21  C   LIG    1       -2.576   0.606   0.393  0.00  0.00    +0.011 A 
ATOM     22  C   LIG    1       -2.817  -0.677   0.897  0.00  0.00    +0.010 A 
ATOM     23  C   LIG    1       -3.697  -1.538   0.232  0.00  0.00    +0.001 A 
ATOM     24  C   LIG    1       -4.340  -1.123  -0.933  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1       -1.653   1.580   1.032  0.00  0.00    +0.074 A 
ATOM     26  N   LIG    1       -1.462   2.782   0.569  0.00  0.00    -0.175 NA
ATOM     27  C   LIG    1       -4.106   0.155  -1.437  0.00  0.00    +0.014 A 
ATOM     28  N   LIG    1       -2.125   3.154  -0.558  0.00  0.00    -0.242 N 
ATOM     29  H   LIG    1       -1.941   4.091  -0.903  0.00  0.00    +0.192 HD
ENDBRANCH  17  25
ENDBRANCH   1  17
TORSDOF 5