REMARK  Name = BDB055528
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.531  -0.795  -0.348  0.00  0.00    -0.267 N 
ATOM      2  C   LIG    1        0.312   0.658  -0.325  0.00  0.00    +0.160 C 
ATOM      3  C   LIG    1       -0.678   1.004  -1.445  0.00  0.00    +0.078 C 
ATOM      4  S   LIG    1       -0.247   2.024  -2.715  0.00  0.00    -0.038 S 
ATOM      5  N   LIG    1       -1.967   0.553  -1.401  0.00  0.00    -0.309 N 
ATOM      6  H   LIG    1       -2.581   1.001  -2.072  0.00  0.00    +0.152 HD
ATOM      7  C   LIG    1       -2.552  -0.266  -0.414  0.00  0.00    +0.047 A 
ATOM      8  C   LIG    1       -1.847  -1.260   0.290  0.00  0.00    +0.058 A 
ATOM      9  C   LIG    1       -2.505  -2.021   1.272  0.00  0.00    +0.015 A 
ATOM     10  C   LIG    1       -3.850  -1.810   1.557  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1       -4.560  -0.853   0.842  0.00  0.00    +0.005 A 
ATOM     12  C   LIG    1       -3.931  -0.081  -0.150  0.00  0.00    -0.029 A 
ATOM     13  C   LIG    1       -4.760   0.947  -0.877  0.00  0.00    +0.045 C 
ATOM     14  C   LIG    1       -0.470  -1.711  -0.044  0.00  0.00    +0.250 C 
ATOM     15  O   LIG    1       -0.254  -2.923  -0.029  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   2  16
ATOM     16  C   LIG    1       -0.044   1.233   1.056  0.00  0.00    -0.021 A 
ATOM     17  C   LIG    1       -0.696   2.474   1.177  0.00  0.00    +0.007 A 
ATOM     18  C   LIG    1       -0.996   3.014   2.432  0.00  0.00    +0.020 A 
ATOM     19  C   LIG    1       -0.628   2.332   3.586  0.00  0.00    +0.041 A 
ATOM     20 CL   LIG    1       -0.999   2.995   5.129  0.00  0.00    -0.084 Cl
ATOM     21  C   LIG    1        0.046   1.120   3.496  0.00  0.00    +0.020 A 
ATOM     22  C   LIG    1        0.345   0.581   2.241  0.00  0.00    +0.007 A 
ENDBRANCH   2  16
BRANCH   1  23
ATOM     23  C   LIG    1        1.801  -1.341  -0.902  0.00  0.00    +0.216 C 
BRANCH  23  24
ATOM     24  C   LIG    1        3.044  -0.674  -0.309  0.00  0.00    -0.016 A 
ATOM     25  C   LIG    1        3.478  -1.064   0.972  0.00  0.00    +0.007 A 
ATOM     26  C   LIG    1        4.588  -0.460   1.568  0.00  0.00    +0.020 A 
ATOM     27  C   LIG    1        5.277   0.541   0.889  0.00  0.00    +0.041 A 
ATOM     28 CL   LIG    1        6.642   1.288   1.622  0.00  0.00    -0.084 Cl
ATOM     29  C   LIG    1        4.867   0.941  -0.380  0.00  0.00    +0.020 A 
ATOM     30  C   LIG    1        3.755   0.337  -0.976  0.00  0.00    +0.007 A 
ENDBRANCH  23  24
BRANCH  23  31
ATOM     31  C   LIG    1        1.822  -1.496  -2.444  0.00  0.00    +0.332 C 
ATOM     32  O   LIG    1        2.827  -1.727  -3.109  0.00  0.00    -0.248 OA
BRANCH  31  34
ATOM     33  C   LIG    1        0.510  -1.618  -4.388  0.00  0.00    +0.280 C 
ATOM     34  O   LIG    1        0.567  -1.416  -2.976  0.00  0.00    -0.466 OA
ENDBRANCH  31  34
ENDBRANCH  23  31
ENDBRANCH   1  23
TORSDOF 5