REMARK  Name = BDB002589
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.151  -0.029   0.234  0.00  0.00    -0.015 A 
ATOM      2  C   LIG    1        1.703  -1.324  -0.035  0.00  0.00    +0.039 A 
ATOM      3  C   LIG    1        0.356  -1.655   0.189  0.00  0.00    +0.140 A 
ATOM      4  C   LIG    1       -0.577  -0.735   0.679  0.00  0.00    +0.043 A 
ATOM      5  C   LIG    1       -0.114   0.558   0.948  0.00  0.00    +0.017 A 
ATOM      6  C   LIG    1        1.226   0.905   0.722  0.00  0.00    +0.007 A 
ENDROOT
BRANCH   3   7
ATOM      7  N   LIG    1       -0.042  -3.008  -0.127  0.00  0.00    +0.058 N 
ATOM      8  O   LIG    1       -0.693  -3.178  -1.166  0.00  0.00    -0.126 OA
ATOM      9  O   LIG    1        0.351  -3.900   0.637  0.00  0.00    -0.126 OA
ENDBRANCH   3   7
BRANCH   1  10
ATOM     10  C   LIG    1        3.537   0.410   0.026  0.00  0.00    +0.207 C 
BRANCH  10  13
ATOM     11  C   LIG    1        6.819  -0.482  -0.725  0.00  0.00    +0.313 C 
ATOM     12  O   LIG    1        5.698   0.306  -0.410  0.00  0.00    -0.401 OA
ATOM     13  N   LIG    1        4.502  -0.454  -0.296  0.00  0.00    -0.113 NA
ENDBRANCH  10  13
ENDBRANCH   1  10
BRANCH   4  14
ATOM     14  S   LIG    1       -2.282  -1.137   1.037  0.00  0.00    -0.085 S 
BRANCH  14  15
ATOM     15  C   LIG    1       -3.136  -0.045  -0.105  0.00  0.00    +0.033 A 
ATOM     16  C   LIG    1       -3.869   1.066   0.363  0.00  0.00    +0.038 A 
ATOM     17  C   LIG    1       -4.558   1.857  -0.564  0.00  0.00    +0.024 A 
ATOM     18  C   LIG    1       -4.464   1.603  -1.934  0.00  0.00    +0.002 A 
ATOM     19  C   LIG    1       -3.711   0.526  -2.393  0.00  0.00    +0.001 A 
ATOM     20  C   LIG    1       -3.056  -0.302  -1.482  0.00  0.00    +0.017 A 
BRANCH  16  21
ATOM     21  N   LIG    1       -4.094   1.280   1.735  0.00  0.00    -0.357 N 
ATOM     22  H   LIG    1       -4.275   2.244   1.989  0.00  0.00    +0.142 HD
ATOM     23  H   LIG    1       -3.408   0.820   2.328  0.00  0.00    +0.142 HD
ENDBRANCH  16  21
ENDBRANCH  14  15
ENDBRANCH   4  14
TORSDOF 6