REMARK  Name = BDB055524
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.909   0.160   0.268  0.00  0.00    -0.267 N 
ATOM      2  C   LIG    1       -0.243   1.458   0.406  0.00  0.00    +0.160 C 
ATOM      3  C   LIG    1        0.512   1.727  -0.903  0.00  0.00    +0.078 C 
ATOM      4  S   LIG    1        0.174   3.077  -1.849  0.00  0.00    -0.038 S 
ATOM      5  N   LIG    1        1.537   0.913  -1.290  0.00  0.00    -0.307 N 
ATOM      6  H   LIG    1        2.143   1.284  -2.019  0.00  0.00    +0.153 HD
ATOM      7  C   LIG    1        2.034  -0.223  -0.617  0.00  0.00    +0.086 A 
ATOM      8  C   LIG    1        1.262  -1.078   0.181  0.00  0.00    +0.062 A 
ATOM      9  C   LIG    1        1.881  -2.158   0.833  0.00  0.00    +0.015 A 
ATOM     10  C   LIG    1        3.246  -2.393   0.687  0.00  0.00    +0.004 A 
ATOM     11  C   LIG    1        4.008  -1.572  -0.141  0.00  0.00    +0.047 A 
ATOM     12  C   LIG    1        3.410  -0.497  -0.804  0.00  0.00    +0.142 A 
ATOM     13  C   LIG    1       -0.222  -1.046   0.240  0.00  0.00    +0.250 C 
ATOM     14  O   LIG    1       -0.807  -2.129   0.262  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   2  15
ATOM     15  C   LIG    1        0.582   1.616   1.692  0.00  0.00    -0.021 A 
ATOM     16  C   LIG    1        1.724   2.437   1.742  0.00  0.00    +0.007 A 
ATOM     17  C   LIG    1        2.450   2.591   2.928  0.00  0.00    +0.020 A 
ATOM     18  C   LIG    1        2.035   1.944   4.087  0.00  0.00    +0.041 A 
ATOM     19 CL   LIG    1        2.931   2.132   5.542  0.00  0.00    -0.084 Cl
ATOM     20  C   LIG    1        0.892   1.153   4.073  0.00  0.00    +0.020 A 
ATOM     21  C   LIG    1        0.167   0.999   2.888  0.00  0.00    +0.007 A 
ENDBRANCH   2  15
BRANCH  12  22
ATOM     22  O   LIG    1        4.074   0.373  -1.640  0.00  0.00    -0.493 OA
ATOM     23  C   LIG    1        5.452   0.118  -1.884  0.00  0.00    +0.277 C 
ENDBRANCH  12  22
BRANCH   1  24
ATOM     24  C   LIG    1       -2.374   0.144   0.043  0.00  0.00    +0.216 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -2.726  -0.040  -1.435  0.00  0.00    -0.016 A 
ATOM     26  C   LIG    1       -2.678  -1.292  -2.069  0.00  0.00    +0.007 A 
ATOM     27  C   LIG    1       -2.978  -1.423  -3.428  0.00  0.00    +0.020 A 
ATOM     28  C   LIG    1       -3.327  -0.300  -4.172  0.00  0.00    +0.041 A 
ATOM     29 CL   LIG    1       -3.693  -0.460  -5.845  0.00  0.00    -0.084 Cl
ATOM     30  C   LIG    1       -3.383   0.951  -3.567  0.00  0.00    +0.020 A 
ATOM     31  C   LIG    1       -3.085   1.080  -2.207  0.00  0.00    +0.007 A 
ENDBRANCH  24  25
BRANCH  24  32
ATOM     32  C   LIG    1       -3.145  -0.725   1.067  0.00  0.00    +0.332 C 
ATOM     33  O   LIG    1       -2.831  -0.822   2.252  0.00  0.00    -0.248 OA
BRANCH  32  35
ATOM     34  C   LIG    1       -5.016  -2.085   1.448  0.00  0.00    +0.280 C 
ATOM     35  O   LIG    1       -4.275  -1.274   0.536  0.00  0.00    -0.466 OA
ENDBRANCH  32  35
ENDBRANCH  24  32
ENDBRANCH   1  24
TORSDOF 6