REMARK  Name = BDB023125
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.805   0.450   2.261  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.136  -0.328   1.704  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.311   1.197   1.851  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1        0.656   2.224   2.415  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.002   0.618   0.713  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        2.118   1.272   0.248  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.602   0.571  -0.810  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        1.815  -0.543  -1.046  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        2.174  -1.379  -2.110  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        3.296  -1.076  -2.887  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        4.084   0.055  -2.621  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        1.450  -2.471  -2.392  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        3.727   0.910  -1.563  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        0.788  -0.511  -0.065  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        5.206   0.350  -3.426  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        6.350   1.141  -3.066  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        7.043   0.542  -4.293  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        6.000  -0.574  -4.187  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -1.890   1.049   3.368  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1       -2.558   2.204   2.811  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -1.247   1.070   4.663  0.00  0.00    -0.150 OA
BRANCH  19  23
ATOM     22  C   LIG    1       -3.660  -0.790   2.263  0.00  0.00    +0.148 A 
ATOM     23  C   LIG    1       -3.126  -0.231   3.428  0.00  0.00    +0.150 A 
ATOM     24  C   LIG    1       -3.536  -0.699   4.684  0.00  0.00    +0.032 A 
ATOM     25  C   LIG    1       -4.460  -1.741   4.774  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -4.960  -2.327   3.613  0.00  0.00    +0.004 A 
ATOM     27  C   LIG    1       -4.551  -1.863   2.362  0.00  0.00    +0.048 A 
BRANCH  22  28
ATOM     28  O   LIG    1       -3.251  -0.426   1.008  0.00  0.00    -0.478 OA
BRANCH  28  30
ATOM     29  C   LIG    1       -5.314   0.107  -0.214  0.00  0.00    +0.061 C 
ATOM     30  C   LIG    1       -4.045   0.654   0.441  0.00  0.00    +0.274 C 
BRANCH  30  31
ATOM     31  C   LIG    1       -3.203   1.378  -0.616  0.00  0.00    +0.426 C 
ATOM     32  F   LIG    1       -2.025   1.802  -0.106  0.00  0.00    -0.167 F 
ATOM     33  F   LIG    1       -3.849   2.454  -1.115  0.00  0.00    -0.167 F 
ATOM     34  F   LIG    1       -2.911   0.558  -1.654  0.00  0.00    -0.167 F 
ENDBRANCH  30  31
ENDBRANCH  28  30
ENDBRANCH  22  28
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 7