REMARK  Name = BDB006853
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.804   1.850   0.161  0.00  0.00    +0.234 C 
ATOM      2  N   LIG    1        0.589   2.520   0.220  0.00  0.00    -0.270 N 
ATOM      3  C   LIG    1       -0.735   2.089   0.432  0.00  0.00    +0.041 A 
ATOM      4  C   LIG    1       -1.603   3.186   0.333  0.00  0.00    -0.024 A 
ATOM      5  C   LIG    1       -2.977   3.065   0.502  0.00  0.00    +0.007 A 
ATOM      6  C   LIG    1       -3.498   1.808   0.790  0.00  0.00    +0.028 A 
ATOM      7  C   LIG    1       -2.633   0.708   0.895  0.00  0.00    +0.095 A 
ATOM      8  C   LIG    1       -0.862   4.442  -0.005  0.00  0.00    +0.056 C 
ATOM      9  C   LIG    1       -1.245   0.839   0.731  0.00  0.00    +0.051 A 
ATOM     10  C   LIG    1        0.590   3.989   0.140  0.00  0.00    +0.118 C 
ATOM     11  O   LIG    1        2.853   2.503   0.149  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   7  12
ATOM     12  S   LIG    1       -3.325  -0.891   1.263  0.00  0.00    +0.025 S 
ATOM     13  O   LIG    1       -2.232  -1.845   1.314  0.00  0.00    -0.164 OA
ATOM     14  O   LIG    1       -4.200  -0.706   2.406  0.00  0.00    -0.164 OA
BRANCH  12  15
ATOM     15  C   LIG    1       -4.325  -1.341  -0.136  0.00  0.00    +0.094 A 
ATOM     16  C   LIG    1       -5.714  -1.426  -0.005  0.00  0.00    +0.027 A 
ATOM     17  C   LIG    1       -6.484  -1.774  -1.114  0.00  0.00    +0.002 A 
ATOM     18  C   LIG    1       -5.868  -2.039  -2.339  0.00  0.00    +0.000 A 
ATOM     19  C   LIG    1       -4.479  -1.963  -2.460  0.00  0.00    +0.002 A 
ATOM     20  C   LIG    1       -3.701  -1.616  -1.356  0.00  0.00    +0.027 A 
ENDBRANCH  12  15
ENDBRANCH   7  12
BRANCH   1  21
ATOM     21  C   LIG    1        1.790   0.314   0.116  0.00  0.00    +0.181 C 
BRANCH  21  28
ATOM     22  C   LIG    1        5.177  -2.063   1.772  0.00  0.00    +0.025 C 
ATOM     23  C   LIG    1        5.317  -1.134   0.560  0.00  0.00    +0.065 C 
ATOM     24  N   LIG    1        5.419  -1.908  -0.682  0.00  0.00    -0.311 NA
ATOM     25  H   LIG    1        6.112  -2.649  -0.602  0.00  0.00    +0.122 HD
ATOM     26  C   LIG    1        4.132  -2.452  -1.126  0.00  0.00    +0.096 C 
ATOM     27  C   LIG    1        2.862  -1.742  -0.596  0.00  0.00    +0.100 C 
ATOM     28  N   LIG    1        3.045  -0.304  -0.373  0.00  0.00    -0.291 NA
ATOM     29  C   LIG    1        4.197  -0.045   0.520  0.00  0.00    +0.103 C 
ENDBRANCH  21  28
ENDBRANCH   1  21
TORSDOF 4