REMARK  Name = BDB002040
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.609  -1.666  -1.516  0.00  0.00    -0.216 N 
ATOM      2  H   LIG    1       -1.103  -2.520  -1.261  0.00  0.00    +0.174 HD
ENDROOT
BRANCH   1   5
ATOM      3  C   LIG    1        2.554  -0.113  -0.292  0.00  0.00    +0.019 A 
ATOM      4  C   LIG    1        1.530  -0.536  -1.153  0.00  0.00    +0.035 A 
ATOM      5  C   LIG    1        0.458  -1.275  -0.656  0.00  0.00    +0.049 A 
ATOM      6  C   LIG    1        0.388  -1.585   0.702  0.00  0.00    +0.024 A 
ATOM      7  C   LIG    1        1.400  -1.164   1.564  0.00  0.00    +0.003 A 
ATOM      8  C   LIG    1        2.482  -0.431   1.070  0.00  0.00    +0.011 A 
BRANCH   3  10
ATOM      9  C   LIG    1        4.751   1.203   0.060  0.00  0.00    +0.091 C 
ATOM     10  C   LIG    1        3.691   0.666  -0.866  0.00  0.00    +0.160 C 
ATOM     11  O   LIG    1        3.752   0.856  -2.078  0.00  0.00    -0.292 OA
ENDBRANCH   3  10
ENDBRANCH   1   5
BRANCH   1  12
ATOM     12  S   LIG    1       -1.697  -0.463  -2.003  0.00  0.00    +0.077 S 
ATOM     13  O   LIG    1       -2.818  -1.147  -2.609  0.00  0.00    -0.150 OA
ATOM     14  O   LIG    1       -0.989   0.596  -2.684  0.00  0.00    -0.150 OA
BRANCH  12  15
ATOM     15  C   LIG    1       -2.356   0.263  -0.605  0.00  0.00    +0.173 A 
ATOM     16  C   LIG    1       -2.003   1.458  -0.028  0.00  0.00    +0.161 A 
ATOM     17  C   LIG    1       -1.045   2.532  -0.352  0.00  0.00    +0.091 C 
ATOM     18  O   LIG    1       -2.743   1.631   1.101  0.00  0.00    -0.358 OA
ATOM     19  N   LIG    1       -3.587   0.550   1.274  0.00  0.00    -0.081 NA
ATOM     20  C   LIG    1       -3.359  -0.266   0.236  0.00  0.00    +0.107 A 
ATOM     21  C   LIG    1       -4.126  -1.528   0.113  0.00  0.00    +0.071 C 
ENDBRANCH  12  15
ENDBRANCH   1  12
TORSDOF 4