REMARK  Name = BDB053116
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.547   1.938  -0.350  0.00  0.00    -0.257 N 
ATOM      2  C   LIG    1       -1.664   1.209  -0.923  0.00  0.00    +0.189 C 
ATOM      3  C   LIG    1       -2.816   1.654  -0.057  0.00  0.00    +0.019 A 
ATOM      4  C   LIG    1       -2.355   2.529   0.925  0.00  0.00    +0.045 A 
ATOM      5  C   LIG    1       -3.186   3.102   1.869  0.00  0.00    +0.013 A 
ATOM      6  C   LIG    1       -4.541   2.772   1.813  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1       -5.025   1.894   0.825  0.00  0.00    +0.000 A 
ATOM      8  C   LIG    1       -4.163   1.330  -0.121  0.00  0.00    +0.009 A 
ATOM      9  C   LIG    1       -0.913   2.711   0.735  0.00  0.00    +0.250 C 
ATOM     10  O   LIG    1       -0.214   3.435   1.417  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   2  11
ATOM     11  C   LIG    1       -1.484  -0.303  -0.950  0.00  0.00    +0.007 A 
ATOM     12  C   LIG    1       -1.556  -1.027  -2.155  0.00  0.00    +0.010 A 
ATOM     13  C   LIG    1       -1.379  -2.413  -2.175  0.00  0.00    +0.020 A 
ATOM     14  C   LIG    1       -1.128  -3.098  -0.990  0.00  0.00    +0.041 A 
ATOM     15 CL   LIG    1       -0.904  -4.803  -1.019  0.00  0.00    -0.084 Cl
ATOM     16  C   LIG    1       -1.058  -2.409   0.217  0.00  0.00    +0.020 A 
ATOM     17  C   LIG    1       -1.239  -1.024   0.238  0.00  0.00    +0.010 A 
ENDBRANCH   2  11
BRANCH   2  18
ATOM     18  O   LIG    1       -1.863   1.744  -2.222  0.00  0.00    -0.364 OA
ATOM     19  H   LIG    1       -1.970   2.699  -2.088  0.00  0.00    +0.213 HD
ENDBRANCH   2  18
BRANCH   1  20
ATOM     20  C   LIG    1        0.801   1.893  -0.888  0.00  0.00    +0.146 C 
BRANCH  20  24
ATOM     21  C   LIG    1        3.110  -1.365   0.728  0.00  0.00    +0.088 A 
ATOM     22  C   LIG    1        2.747  -1.379  -0.620  0.00  0.00    +0.027 A 
ATOM     23  C   LIG    1        2.016  -0.312  -1.145  0.00  0.00    +0.007 A 
ATOM     24  C   LIG    1        1.631   0.762  -0.327  0.00  0.00    -0.030 A 
ATOM     25  C   LIG    1        2.006   0.757   1.026  0.00  0.00    +0.007 A 
ATOM     26  C   LIG    1        2.736  -0.306   1.558  0.00  0.00    +0.027 A 
BRANCH  21  28
ATOM     27  C   LIG    1        5.697  -2.160   1.370  0.00  0.00    +0.200 C 
ATOM     28  S   LIG    1        4.017  -2.728   1.413  0.00  0.00    -0.006 S 
ATOM     29  O   LIG    1        3.619  -2.862   2.802  0.00  0.00    -0.170 OA
ATOM     30  O   LIG    1        3.900  -3.845   0.495  0.00  0.00    -0.170 OA
ENDBRANCH  21  28
ENDBRANCH  20  24
ENDBRANCH   1  20
TORSDOF 5