REMARK  Name = BDB032580
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.846   2.318   1.720  0.00  0.00    -0.197 N 
ATOM      2  H   LIG    1       -1.103   2.559   2.674  0.00  0.00    +0.175 HD
ENDROOT
BRANCH   1   3
ATOM      3  C   LIG    1        0.177   1.404   1.552  0.00  0.00    +0.181 A 
ATOM      4  N   LIG    1        0.736   0.845   2.627  0.00  0.00    -0.061 NA
ATOM      5  O   LIG    1        1.703  -0.016   2.142  0.00  0.00    -0.353 OA
ATOM      6  C   LIG    1        1.729   0.039   0.778  0.00  0.00    +0.169 A 
ATOM      7  C   LIG    1        0.771   0.937   0.364  0.00  0.00    +0.097 A 
BRANCH   6   8
ATOM      8  C   LIG    1        2.708  -0.808   0.105  0.00  0.00    +0.020 A 
ATOM      9  C   LIG    1        2.864  -0.746  -1.289  0.00  0.00    +0.011 A 
ATOM     10  C   LIG    1        3.797  -1.554  -1.944  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1        4.588  -2.439  -1.216  0.00  0.00    +0.000 A 
ATOM     12  C   LIG    1        4.448  -2.514   0.167  0.00  0.00    +0.001 A 
ATOM     13  C   LIG    1        3.515  -1.705   0.822  0.00  0.00    +0.011 A 
ENDBRANCH   6   8
ENDBRANCH   1   3
BRANCH   1  15
ATOM     14  O   LIG    1       -1.084   3.288  -0.609  0.00  0.00    -0.150 OA
ATOM     15  S   LIG    1       -1.869   2.861   0.530  0.00  0.00    +0.074 S 
ATOM     16  O   LIG    1       -2.824   3.745   1.163  0.00  0.00    -0.150 OA
BRANCH  15  17
ATOM     17  C   LIG    1       -2.753   1.389   0.074  0.00  0.00    +0.110 A 
ATOM     18  C   LIG    1       -3.596   0.788   1.015  0.00  0.00    +0.043 A 
ATOM     19  C   LIG    1       -4.287  -0.369   0.661  0.00  0.00    +0.015 A 
ATOM     20  I   LIG    1       -5.536  -1.287   2.045  0.00  0.00    -0.044 I 
ATOM     21  C   LIG    1       -4.147  -0.917  -0.617  0.00  0.00    +0.014 A 
ATOM     22  C   LIG    1       -3.314  -0.300  -1.553  0.00  0.00    +0.003 A 
ATOM     23  C   LIG    1       -2.616   0.858  -1.212  0.00  0.00    +0.029 A 
ENDBRANCH  15  17
ENDBRANCH   1  15
TORSDOF 4