REMARK  Name = BDB002609
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.029  -0.668   1.500  0.00  0.00    +0.406 C 
ATOM      2  N   LIG    1        0.964  -1.302   0.943  0.00  0.00    -0.228 N 
ATOM      3  H   LIG    1        1.132  -2.162   0.449  0.00  0.00    +0.160 HD
ATOM      4  O   LIG    1        2.043   0.375   2.131  0.00  0.00    -0.226 OA
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1       -0.306  -0.818   1.025  0.00  0.00    +0.190 A 
ATOM      6  S   LIG    1       -1.484  -1.779   0.248  0.00  0.00    -0.035 S 
ATOM      7  C   LIG    1       -2.646  -0.616   0.756  0.00  0.00    +0.104 A 
ATOM      8  N   LIG    1       -2.136   0.383   1.447  0.00  0.00    -0.145 NA
ATOM      9  N   LIG    1       -0.767   0.263   1.603  0.00  0.00    -0.126 NA
BRANCH   7  10
ATOM     10  C   LIG    1       -4.095  -0.764   0.422  0.00  0.00    +0.065 C 
BRANCH  10  11
ATOM     11  C   LIG    1       -4.460   0.039  -0.828  0.00  0.00    +0.007 C 
BRANCH  11  12
ATOM     12  C   LIG    1       -5.912  -0.157  -1.275  0.00  0.00    +0.000 C 
BRANCH  12  13
ATOM     13  C   LIG    1       -6.981   0.249  -0.257  0.00  0.00    -0.003 C 
ATOM     14  C   LIG    1       -6.910   1.713   0.148  0.00  0.00    +0.004 C 
ENDBRANCH  12  13
ENDBRANCH  11  12
ENDBRANCH  10  11
ENDBRANCH   7  10
ENDBRANCH   2   5
BRANCH   1  15
ATOM     15  O   LIG    1        3.140  -1.409   1.230  0.00  0.00    -0.450 OA
BRANCH  15  16
ATOM     16  C   LIG    1        4.380  -0.890   1.739  0.00  0.00    +0.234 C 
BRANCH  16  17
ATOM     17  C   LIG    1        4.984   0.141   0.785  0.00  0.00    +0.041 C 
BRANCH  17  18
ATOM     18  C   LIG    1        5.282  -0.454  -0.595  0.00  0.00    +0.003 C 
BRANCH  18  20
ATOM     19  C   LIG    1        7.198   1.116  -1.215  0.00  0.00    +0.004 C 
ATOM     20  C   LIG    1        5.828   0.572  -1.591  0.00  0.00    -0.003 C 
ENDBRANCH  18  20
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH   1  15
TORSDOF 10