REMARK  Name = BDB003839
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.277   0.090  -0.729  0.00  0.00    -0.313 N 
ATOM      2  C   LIG    1       -1.576  -0.595  -0.716  0.00  0.00    +0.122 C 
ATOM      3  C   LIG    1       -2.541   0.348   0.046  0.00  0.00    +0.064 C 
ATOM      4  C   LIG    1       -2.739  -0.158   1.480  0.00  0.00    +0.227 C 
ATOM      5  O   LIG    1       -1.869  -0.755   2.111  0.00  0.00    -0.275 OA
ATOM      6  N   LIG    1       -3.877   0.229   2.133  0.00  0.00    -0.256 N 
ATOM      7  H   LIG    1       -3.662   0.085   3.118  0.00  0.00    +0.157 HD
ATOM      8  C   LIG    1       -4.980  -0.561   1.964  0.00  0.00    +0.219 C 
ATOM      9  O   LIG    1       -5.420  -1.207   2.914  0.00  0.00    -0.275 OA
ATOM     10  C   LIG    1       -5.698  -0.522   0.634  0.00  0.00    +0.096 C 
ATOM     11  C   LIG    1       -4.813  -0.638  -0.597  0.00  0.00    +0.010 C 
ATOM     12  C   LIG    1       -3.860   0.547  -0.719  0.00  0.00    +0.018 C 
ATOM     13  C   LIG    1       -1.766   1.678   0.103  0.00  0.00    +0.036 C 
ATOM     14  C   LIG    1       -0.297   1.259   0.128  0.00  0.00    +0.107 C 
ENDROOT
BRANCH   1  22
ATOM     15  C   LIG    1        4.505   0.392  -0.112  0.00  0.00    +0.099 A 
ATOM     16  S   LIG    1        2.919   1.000   0.040  0.00  0.00    -0.077 S 
ATOM     17  C   LIG    1        2.191  -0.372  -0.716  0.00  0.00    +0.078 A 
ATOM     18  C   LIG    1        3.189  -1.278  -1.080  0.00  0.00    +0.084 A 
ATOM     19  N   LIG    1        2.939  -2.453  -1.702  0.00  0.00    -0.235 NA
ATOM     20  C   LIG    1        1.649  -2.670  -1.942  0.00  0.00    +0.224 A 
ATOM     21  N   LIG    1        0.623  -1.868  -1.635  0.00  0.00    -0.220 NA
ATOM     22  C   LIG    1        0.839  -0.684  -0.996  0.00  0.00    +0.139 A 
ATOM     23  C   LIG    1        4.500  -0.838  -0.732  0.00  0.00    +0.051 A 
BRANCH  15  24
ATOM     24  C   LIG    1        5.621   1.171   0.388  0.00  0.00    +0.346 C 
ATOM     25  O   LIG    1        5.558   2.269   0.929  0.00  0.00    -0.244 OA
BRANCH  24  27
ATOM     26  C   LIG    1        7.954   1.181   0.627  0.00  0.00    +0.280 C 
ATOM     27  O   LIG    1        6.788   0.496   0.167  0.00  0.00    -0.464 OA
ENDBRANCH  24  27
ENDBRANCH  15  24
ENDBRANCH   1  22
TORSDOF 3