REMARK  Name = BDB049991
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.261  -0.656   0.232  0.00  0.00    +0.129 A 
ATOM      2  N   LIG    1        1.176  -0.948  -0.706  0.00  0.00    -0.207 NA
ATOM      3  C   LIG    1        2.455  -1.071  -0.318  0.00  0.00    +0.192 A 
ATOM      4  N   LIG    1        2.881  -0.947   0.938  0.00  0.00    -0.210 NA
ATOM      5  C   LIG    1        1.929  -0.681   1.840  0.00  0.00    +0.135 A 
ATOM      6 CL   LIG    1        2.504  -0.541   3.450  0.00  0.00    -0.062 Cl
ATOM      7  C   LIG    1        0.599  -0.526   1.557  0.00  0.00    +0.084 A 
ENDROOT
BRANCH   1   8
ATOM      8  N   LIG    1       -1.065  -0.555  -0.206  0.00  0.00    -0.299 N 
ATOM      9  H   LIG    1       -1.074  -0.693  -1.215  0.00  0.00    +0.154 HD
BRANCH   8  14
ATOM     10  C   LIG    1       -5.920   0.616   0.036  0.00  0.00    +0.044 C 
ATOM     11  C   LIG    1       -4.466   0.916   0.290  0.00  0.00    -0.046 A 
ATOM     12  C   LIG    1       -3.443  -0.006  -0.040  0.00  0.00    -0.026 A 
ATOM     13  C   LIG    1       -3.788  -1.327  -0.686  0.00  0.00    +0.046 C 
ATOM     14  C   LIG    1       -2.088   0.334   0.199  0.00  0.00    +0.036 A 
ATOM     15  C   LIG    1       -1.788   1.576   0.779  0.00  0.00    +0.023 A 
ATOM     16  C   LIG    1       -2.800   2.465   1.133  0.00  0.00    +0.002 A 
ATOM     17  C   LIG    1       -4.129   2.136   0.891  0.00  0.00    +0.004 A 
ENDBRANCH   8  14
ENDBRANCH   1   8
BRANCH   3  18
ATOM     18  S   LIG    1        3.624  -1.473  -1.589  0.00  0.00    -0.072 S 
BRANCH  18  19
ATOM     19  C   LIG    1        5.169  -0.723  -0.946  0.00  0.00    +0.159 C 
ATOM     20  C   LIG    1        5.869  -1.658   0.036  0.00  0.00    +0.031 C 
BRANCH  19  21
ATOM     21  C   LIG    1        4.982   0.674  -0.381  0.00  0.00    +0.318 C 
ATOM     22  O   LIG    1        5.521   1.136   0.614  0.00  0.00    -0.250 OA
BRANCH  21  23
ATOM     23  O   LIG    1        4.205   1.478  -1.138  0.00  0.00    -0.480 OA
ATOM     24  H   LIG    1        4.221   2.336  -0.664  0.00  0.00    +0.295 HD
ENDBRANCH  21  23
ENDBRANCH  19  21
ENDBRANCH  18  19
ENDBRANCH   3  18
TORSDOF 6