REMARK  Name = BDB002038
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.607  -0.861   0.177  0.00  0.00    +0.246 A 
ATOM      2  N   LIG    1        0.491  -0.808   0.929  0.00  0.00    -0.110 NA
ATOM      3  N   LIG    1        1.416  -1.503   0.201  0.00  0.00    -0.112 N 
ATOM      4  C   LIG    1        0.918  -1.909  -1.036  0.00  0.00    +0.143 A 
ATOM      5  C   LIG    1       -0.401  -1.514  -1.050  0.00  0.00    +0.114 A 
ENDROOT
BRANCH   3   6
ATOM      6  S   LIG    1        3.094  -1.608   0.621  0.00  0.00    +0.101 S 
ATOM      7  O   LIG    1        3.644  -2.724  -0.136  0.00  0.00    -0.146 OA
ATOM      8  O   LIG    1        3.161  -1.571   2.071  0.00  0.00    -0.146 OA
BRANCH   6   9
ATOM      9  C   LIG    1        3.753  -0.091  -0.011  0.00  0.00    +0.113 A 
ATOM     10  C   LIG    1        3.472   1.105   0.658  0.00  0.00    +0.029 A 
ATOM     11  C   LIG    1        3.991   2.302   0.167  0.00  0.00    +0.002 A 
ATOM     12  C   LIG    1        4.788   2.300  -0.979  0.00  0.00    +0.000 A 
ATOM     13  C   LIG    1        5.073   1.102  -1.637  0.00  0.00    +0.002 A 
ATOM     14  C   LIG    1        4.559  -0.101  -1.153  0.00  0.00    +0.029 A 
ENDBRANCH   6   9
ENDBRANCH   3   6
BRANCH   4  15
ATOM     15  N   LIG    1        1.619  -2.562  -1.997  0.00  0.00    -0.342 N 
ATOM     16  H   LIG    1        2.486  -3.058  -1.750  0.00  0.00    +0.144 HD
ATOM     17  H   LIG    1        1.121  -3.033  -2.752  0.00  0.00    +0.144 HD
ENDBRANCH   4  15
BRANCH   1  18
ATOM     18  O   LIG    1       -1.678  -0.254   0.719  0.00  0.00    -0.405 OA
BRANCH  18  19
ATOM     19  C   LIG    1       -2.893  -0.306   0.105  0.00  0.00    +0.319 C 
ATOM     20  O   LIG    1       -3.158  -0.886  -0.941  0.00  0.00    -0.250 OA
BRANCH  19  22
ATOM     21  C   LIG    1       -5.292   0.426   0.224  0.00  0.00    +0.022 C 
ATOM     22  C   LIG    1       -3.925   0.481   0.926  0.00  0.00    +0.060 C 
ATOM     23  C   LIG    1       -3.483   1.947   1.038  0.00  0.00    +0.022 C 
ATOM     24  C   LIG    1       -4.057  -0.146   2.320  0.00  0.00    +0.022 C 
ENDBRANCH  19  22
ENDBRANCH  18  19
ENDBRANCH   1  18
TORSDOF 6