REMARK  Name = BDB023282
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -1.530  -1.367   1.876  0.00  0.00    -0.265 OA
ATOM      2  C   LIG    1       -1.052  -0.248   1.778  0.00  0.00    +0.298 C 
ATOM      3  N   LIG    1       -1.730   0.930   2.131  0.00  0.00    -0.179 N 
ATOM      4  H   LIG    1       -1.191   1.764   2.333  0.00  0.00    +0.177 HD
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1        0.286   0.013   1.273  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.105  -1.067   1.050  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.292  -0.601   0.582  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        2.260   0.780   0.490  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        3.410   1.427   0.023  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        4.536   0.678  -0.333  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        4.539  -0.722  -0.239  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        3.443   2.763  -0.085  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        3.394  -1.384   0.239  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        0.968   1.171   0.932  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        5.692  -1.459  -0.590  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        6.728  -1.072  -1.506  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        7.173  -2.538  -1.489  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        5.753  -2.836  -0.995  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   2   5
BRANCH   3  19
ATOM     19  S   LIG    1       -3.217   1.005   2.868  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1       -3.093   2.160   3.740  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -3.641  -0.265   3.402  0.00  0.00    -0.150 OA
BRANCH  19  22
ATOM     22  C   LIG    1       -4.321   1.473   1.560  0.00  0.00    +0.154 A 
ATOM     23  C   LIG    1       -4.482   0.674   0.427  0.00  0.00    +0.189 A 
ATOM     24  O   LIG    1       -3.756  -0.478   0.313  0.00  0.00    -0.483 OA
ATOM     25  C   LIG    1       -4.321  -1.380  -0.641  0.00  0.00    +0.270 C 
ATOM     26  C   LIG    1       -4.602  -0.643  -1.937  0.00  0.00    +0.270 C 
ATOM     27  O   LIG    1       -5.583   0.380  -1.737  0.00  0.00    -0.485 OA
ATOM     28  C   LIG    1       -5.370   1.084  -0.578  0.00  0.00    +0.164 A 
ATOM     29  C   LIG    1       -6.111   2.258  -0.436  0.00  0.00    +0.049 A 
ATOM     30  C   LIG    1       -5.956   3.047   0.702  0.00  0.00    +0.006 A 
ATOM     31  C   LIG    1       -5.061   2.658   1.699  0.00  0.00    +0.033 A 
ENDBRANCH  19  22
ENDBRANCH   3  19
TORSDOF 4