REMARK  Name = BDB016295
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.954   1.603   1.070  0.00  0.00    +0.028 C 
ATOM      2  C   LIG    1       -2.061   1.647  -0.168  0.00  0.00    +0.076 C 
ATOM      3  N   LIG    1       -0.938   0.730  -0.073  0.00  0.00    -0.339 N 
ATOM      4  H   LIG    1       -0.274   1.032   0.638  0.00  0.00    +0.146 HD
ATOM      5  C   LIG    1       -1.067  -0.668  -0.076  0.00  0.00    +0.057 A 
ATOM      6  C   LIG    1       -2.179  -1.393  -0.566  0.00  0.00    +0.055 A 
ATOM      7  C   LIG    1       -2.181  -2.802  -0.489  0.00  0.00    +0.025 A 
ATOM      8  C   LIG    1       -1.094  -3.515   0.001  0.00  0.00    +0.003 A 
ATOM      9  C   LIG    1        0.032  -2.827   0.418  0.00  0.00    +0.010 A 
ATOM     10  N   LIG    1       -3.358  -0.872  -1.135  0.00  0.00    -0.284 N 
ATOM     11  H   LIG    1       -4.100  -1.534  -1.329  0.00  0.00    +0.155 HD
ATOM     12  C   LIG    1       -3.721   0.368  -1.537  0.00  0.00    +0.219 C 
ATOM     13  O   LIG    1       -4.856   0.524  -1.998  0.00  0.00    -0.275 OA
ATOM     14  C   LIG    1        0.070  -1.421   0.375  0.00  0.00    +0.005 A 
ATOM     15  C   LIG    1       -2.761   1.508  -1.497  0.00  0.00    +0.118 C 
ENDROOT
BRANCH  14  16
ATOM     16  C   LIG    1        1.320  -0.768   0.807  0.00  0.00    -0.014 A 
ATOM     17  C   LIG    1        2.261  -0.342  -0.141  0.00  0.00    +0.037 A 
ATOM     18  C   LIG    1        3.436   0.292   0.275  0.00  0.00    +0.106 A 
ATOM     19  C   LIG    1        3.700   0.493   1.632  0.00  0.00    +0.028 A 
ATOM     20  C   LIG    1        2.772   0.065   2.579  0.00  0.00    +0.002 A 
ATOM     21  C   LIG    1        1.591  -0.560   2.170  0.00  0.00    +0.009 A 
BRANCH  18  22
ATOM     22  S   LIG    1        4.608   0.821  -0.943  0.00  0.00    +0.056 S 
ATOM     23  O   LIG    1        5.830   1.202  -0.276  0.00  0.00    -0.153 OA
ATOM     24  O   LIG    1        4.580  -0.120  -2.038  0.00  0.00    -0.153 OA
BRANCH  22  25
ATOM     25  N   LIG    1        3.883   2.227  -1.522  0.00  0.00    -0.204 NA
ATOM     26  H   LIG    1        3.640   2.091  -2.505  0.00  0.00    +0.144 HD
ATOM     27  H   LIG    1        3.080   2.523  -0.969  0.00  0.00    +0.144 HD
ENDBRANCH  22  25
ENDBRANCH  18  22
ENDBRANCH  14  16
TORSDOF 3