REMARK  Name = BDB029722
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -5.602   0.806  -1.389  0.00  0.00    -0.275 OA
ATOM      2  C   LIG    1       -4.694   0.699  -0.583  0.00  0.00    +0.220 C 
ATOM      3  N   LIG    1       -4.805   0.910   0.752  0.00  0.00    -0.256 N 
ATOM      4  H   LIG    1       -5.642   1.291   1.166  0.00  0.00    +0.157 HD
ATOM      5  C   LIG    1       -3.602   0.915   1.380  0.00  0.00    +0.227 C 
ATOM      6  O   LIG    1       -3.396   1.349   2.500  0.00  0.00    -0.275 OA
ATOM      7  C   LIG    1       -2.595   0.281   0.462  0.00  0.00    +0.073 C 
ATOM      8  C   LIG    1       -1.217   0.927   0.545  0.00  0.00    +0.123 C 
ATOM      9  N   LIG    1       -0.333  -0.132   0.083  0.00  0.00    -0.309 N 
ATOM     10  C   LIG    1       -0.939  -1.450   0.228  0.00  0.00    +0.108 C 
ATOM     11  C   LIG    1       -2.305  -1.170   0.858  0.00  0.00    +0.037 C 
ATOM     12  C   LIG    1       -3.261   0.389  -0.916  0.00  0.00    +0.114 C 
ENDROOT
BRANCH   9  13
ATOM     13  C   LIG    1        1.017  -0.014  -0.020  0.00  0.00    +0.162 A 
ATOM     14  S   LIG    1        1.845   1.502   0.064  0.00  0.00    -0.052 S 
ATOM     15  C   LIG    1        3.355   0.716  -0.163  0.00  0.00    +0.041 A 
ATOM     16  C   LIG    1        3.132  -0.653  -0.295  0.00  0.00    +0.080 A 
ATOM     17  C   LIG    1        4.238  -1.504  -0.493  0.00  0.00    +0.029 A 
ATOM     18  C   LIG    1        5.528  -0.967  -0.553  0.00  0.00    +0.002 A 
ATOM     19  C   LIG    1        5.726   0.404  -0.418  0.00  0.00    +0.001 A 
ATOM     20  C   LIG    1        4.645   1.268  -0.221  0.00  0.00    +0.017 A 
ATOM     21  N   LIG    1        1.808  -1.046  -0.216  0.00  0.00    -0.225 NA
ENDBRANCH   9  13
TORSDOF 1