REMARK  Name = BDB049584
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.655   1.573   0.790  0.00  0.00    -0.215 N 
ATOM      2  C   LIG    1       -0.803   2.806   0.166  0.00  0.00    +0.073 A 
ATOM      3  C   LIG    1       -1.891   2.673  -0.707  0.00  0.00    +0.003 A 
ATOM      4  C   LIG    1       -2.300   3.774  -1.488  0.00  0.00    +0.030 A 
ATOM      5  C   LIG    1       -1.613   4.982  -1.381  0.00  0.00    +0.042 A 
ATOM      6  C   LIG    1       -0.536   5.112  -0.516  0.00  0.00    +0.022 A 
ATOM      7 CL   LIG    1       -2.108   6.327  -2.335  0.00  0.00    -0.084 Cl
ATOM      8  C   LIG    1       -2.368   1.342  -0.602  0.00  0.00    +0.033 A 
ATOM      9  C   LIG    1       -0.115   4.032   0.269  0.00  0.00    +0.029 A 
ATOM     10  C   LIG    1       -1.581   0.654   0.304  0.00  0.00    +0.044 A 
ENDROOT
BRANCH   1  11
ATOM     11  S   LIG    1        0.647   1.165   1.843  0.00  0.00    +0.084 S 
ATOM     12  O   LIG    1        0.107   0.192   2.775  0.00  0.00    -0.148 OA
ATOM     13  O   LIG    1        1.248   2.397   2.312  0.00  0.00    -0.148 OA
BRANCH  11  17
ATOM     14  C   LIG    1        3.678  -0.955  -0.841  0.00  0.00    +0.120 A 
ATOM     15  C   LIG    1        3.245  -1.554   0.343  0.00  0.00    +0.047 A 
ATOM     16  C   LIG    1        2.322  -0.901   1.166  0.00  0.00    +0.032 A 
ATOM     17  C   LIG    1        1.827   0.354   0.796  0.00  0.00    +0.111 A 
ATOM     18  C   LIG    1        2.263   0.968  -0.379  0.00  0.00    +0.032 A 
ATOM     19  C   LIG    1        3.184   0.306  -1.193  0.00  0.00    +0.047 A 
BRANCH  14  21
ATOM     20  C   LIG    1        5.128  -2.753  -1.409  0.00  0.00    +0.277 C 
ATOM     21  O   LIG    1        4.571  -1.484  -1.731  0.00  0.00    -0.495 OA
ENDBRANCH  14  21
ENDBRANCH  11  17
ENDBRANCH   1  11
BRANCH  10  22
ATOM     22  C   LIG    1       -1.669  -0.781   0.746  0.00  0.00    +0.056 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -2.607  -1.635  -0.112  0.00  0.00    +0.017 C 
BRANCH  23  24
ATOM     24  C   LIG    1       -2.616  -3.089   0.360  0.00  0.00    +0.121 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -3.537  -3.935  -0.476  0.00  0.00    +0.305 C 
ATOM     26  O   LIG    1       -4.226  -3.576  -1.415  0.00  0.00    -0.251 OA
BRANCH  25  27
ATOM     27  O   LIG    1       -3.540  -5.220  -0.073  0.00  0.00    -0.481 OA
ATOM     28  H   LIG    1       -4.170  -5.660  -0.681  0.00  0.00    +0.295 HD
ENDBRANCH  25  27
ENDBRANCH  24  25
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  10  22
TORSDOF 8