REMARK  Name = BDB023133
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        2.954  -0.465  -2.083  0.00  0.00    -0.265 OA
ATOM      2  C   LIG    1        2.068  -0.756  -1.294  0.00  0.00    +0.298 C 
ATOM      3  N   LIG    1        2.271  -1.562  -0.173  0.00  0.00    -0.179 N 
ATOM      4  H   LIG    1        1.519  -1.682   0.501  0.00  0.00    +0.177 HD
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1        0.706  -0.281  -1.385  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1       -0.193  -0.624  -0.404  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1       -1.382  -0.043  -0.726  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1       -1.263   0.675  -1.906  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1       -2.400   1.343  -2.376  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1       -3.600   1.266  -1.662  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1       -3.697   0.521  -0.477  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1       -2.350   2.062  -3.506  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1       -2.560  -0.144   0.014  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        0.083   0.519  -2.325  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1       -4.916   0.466   0.235  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1       -5.345  -0.558   1.146  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1       -6.751   0.035   1.017  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1       -6.240   0.647  -0.291  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   2   5
BRANCH   3  19
ATOM     19  S   LIG    1        3.721  -2.211   0.276  0.00  0.00    +0.076 S 
ATOM     20  O   LIG    1        4.192  -3.031  -0.819  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1        3.531  -2.797   1.586  0.00  0.00    -0.150 OA
BRANCH  19  22
ATOM     22  C   LIG    1        4.801  -0.813   0.461  0.00  0.00    +0.122 A 
ATOM     23  C   LIG    1        4.575   0.221   1.380  0.00  0.00    +0.040 A 
ATOM     24  I   LIG    1        2.928   0.378   2.677  0.00  0.00    -0.042 I 
ATOM     25  C   LIG    1        5.499   1.276   1.462  0.00  0.00    +0.016 A 
ATOM     26  C   LIG    1        6.628   1.303   0.642  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1        6.849   0.278  -0.270  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1        5.941  -0.777  -0.360  0.00  0.00    +0.030 A 
ENDBRANCH  19  22
ENDBRANCH   3  19
TORSDOF 4