REMARK  Name = BDB039893
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.351  -2.021   0.759  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.732  -2.633   1.273  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.898  -0.912   0.038  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.657  -0.079  -0.433  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.548  -0.843  -0.053  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.099   0.312  -0.550  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.449   0.163  -0.551  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.794  -1.083  -0.056  0.00  0.00    +0.024 A 
ATOM      9  C   LIG    1        4.153  -1.412   0.020  0.00  0.00    +0.052 A 
ATOM     10  C   LIG    1        5.096  -0.464  -0.410  0.00  0.00    +0.145 A 
ATOM     11  C   LIG    1        4.743   0.804  -0.925  0.00  0.00    +0.068 A 
ATOM     12  F   LIG    1        6.384  -0.838  -0.332  0.00  0.00    -0.204 F 
ATOM     13  C   LIG    1        3.368   1.118  -0.984  0.00  0.00    +0.072 A 
ATOM     14  C   LIG    1        1.568  -1.728   0.261  0.00  0.00    +0.063 A 
BRANCH  11  15
ATOM     15  N   LIG    1        5.673   1.782  -1.348  0.00  0.00    -0.334 N 
ATOM     16  C   LIG    1        5.474   2.231  -2.732  0.00  0.00    +0.129 C 
ATOM     17  C   LIG    1        7.076   1.602  -0.975  0.00  0.00    +0.129 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  S   LIG    1       -2.951  -2.446   0.910  0.00  0.00    +0.078 S 
ATOM     19  O   LIG    1       -2.944  -3.510   1.897  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -3.455  -2.691  -0.421  0.00  0.00    -0.150 OA
BRANCH  18  22
ATOM     21  C   LIG    1       -4.706  -0.281   1.088  0.00  0.00    +0.147 A 
ATOM     22  C   LIG    1       -3.691  -1.033   1.692  0.00  0.00    +0.150 A 
ATOM     23  C   LIG    1       -3.207  -0.694   2.970  0.00  0.00    +0.032 A 
ATOM     24  C   LIG    1       -3.721   0.412   3.642  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1       -4.722   1.172   3.045  0.00  0.00    +0.004 A 
ATOM     26  C   LIG    1       -5.216   0.824   1.782  0.00  0.00    +0.047 A 
BRANCH  21  27
ATOM     27  O   LIG    1       -5.187  -0.691  -0.120  0.00  0.00    -0.490 OA
BRANCH  27  29
ATOM     28  C   LIG    1       -4.727   1.187  -1.616  0.00  0.00    +0.048 C 
ATOM     29  C   LIG    1       -5.770   0.262  -1.008  0.00  0.00    +0.226 C 
ENDBRANCH  27  29
ENDBRANCH  21  27
ENDBRANCH  18  22
ENDBRANCH   1  18
TORSDOF 6