REMARK  Name = BDB039816
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -3.096  -1.350   2.154  0.00  0.00    +0.080 S 
ATOM      2  O   LIG    1       -2.881  -1.364   3.582  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -3.929  -2.351   1.523  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   5
ATOM      4  C   LIG    1       -3.557   0.639   0.351  0.00  0.00    +0.243 A 
ATOM      5  C   LIG    1       -3.731   0.223   1.667  0.00  0.00    +0.181 A 
ATOM      6  C   LIG    1       -4.413   1.069   2.560  0.00  0.00    +0.088 A 
ATOM      7  C   LIG    1       -4.824   2.328   2.088  0.00  0.00    +0.034 A 
ATOM      8  C   LIG    1       -4.583   2.667   0.770  0.00  0.00    +0.115 A 
ATOM      9  N   LIG    1       -3.975   1.844  -0.103  0.00  0.00    -0.220 NA
BRANCH   6  10
ATOM     10  C   LIG    1       -4.756   0.687   3.978  0.00  0.00    +0.419 C 
ATOM     11  F   LIG    1       -5.713   1.510   4.507  0.00  0.00    -0.166 F 
ATOM     12  F   LIG    1       -3.708   0.775   4.833  0.00  0.00    -0.166 F 
ATOM     13  F   LIG    1       -5.285  -0.559   4.081  0.00  0.00    -0.166 F 
ENDBRANCH   6  10
BRANCH   4  14
ATOM     14  O   LIG    1       -2.948  -0.211  -0.548  0.00  0.00    -0.475 OA
BRANCH  14  16
ATOM     15  C   LIG    1       -3.999   0.029  -2.725  0.00  0.00    +0.048 C 
ATOM     16  C   LIG    1       -2.772   0.301  -1.872  0.00  0.00    +0.227 C 
ENDBRANCH  14  16
ENDBRANCH   4  14
ENDBRANCH   1   5
BRANCH   1  17
ATOM     17  N   LIG    1       -1.595  -1.496   1.462  0.00  0.00    -0.179 N 
ATOM     18  H   LIG    1       -1.576  -2.181   0.716  0.00  0.00    +0.177 HD
ATOM     19  C   LIG    1       -0.587  -0.533   1.593  0.00  0.00    +0.298 C 
ATOM     20  O   LIG    1       -0.742   0.476   2.266  0.00  0.00    -0.265 OA
BRANCH  19  21
ATOM     21  C   LIG    1        0.599  -0.837   0.818  0.00  0.00    +0.192 A 
ATOM     22  O   LIG    1        1.550   0.144   0.699  0.00  0.00    -0.450 OA
ATOM     23  C   LIG    1        2.558  -0.348  -0.071  0.00  0.00    +0.138 A 
ATOM     24  C   LIG    1        2.277  -1.647  -0.455  0.00  0.00    +0.021 A 
ATOM     25  C   LIG    1        3.209  -2.310  -1.260  0.00  0.00    +0.013 A 
ATOM     26  C   LIG    1        4.382  -1.624  -1.634  0.00  0.00    +0.024 A 
ATOM     27  C   LIG    1        4.676  -0.303  -1.229  0.00  0.00    +0.033 A 
ATOM     28  C   LIG    1        3.715   0.347  -0.430  0.00  0.00    +0.070 A 
ATOM     29  C   LIG    1        1.018  -1.960   0.121  0.00  0.00    +0.063 A 
BRANCH  27  30
ATOM     30  N   LIG    1        5.852   0.343  -1.641  0.00  0.00    -0.336 N 
ATOM     31  C   LIG    1        6.199   1.637  -1.053  0.00  0.00    +0.129 C 
ATOM     32  C   LIG    1        6.985  -0.471  -2.082  0.00  0.00    +0.129 C 
ENDBRANCH  27  30
ENDBRANCH  19  21
ENDBRANCH   1  17
TORSDOF 7