REMARK  Name = BDB028721
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.434   0.640   1.053  0.00  0.00    +0.188 A 
ATOM      2  C   LIG    1        0.856   0.156   0.708  0.00  0.00    +0.064 A 
ATOM      3  C   LIG    1        1.093   0.703  -0.536  0.00  0.00    +0.170 A 
ATOM      4  C   LIG    1        2.256   0.506  -1.274  0.00  0.00    +0.055 A 
ATOM      5  C   LIG    1        3.255  -0.312  -0.702  0.00  0.00    -0.020 A 
ATOM      6  C   LIG    1        3.044  -0.905   0.569  0.00  0.00    -0.045 A 
ATOM      7  C   LIG    1        4.092  -1.765   1.231  0.00  0.00    +0.044 C 
ATOM      8  O   LIG    1        0.024   1.452  -0.910  0.00  0.00    -0.353 OA
ATOM      9  C   LIG    1        1.847  -0.661   1.281  0.00  0.00    +0.019 A 
ATOM     10  N   LIG    1       -0.937   1.410   0.084  0.00  0.00    -0.061 NA
ENDROOT
BRANCH   1  11
ATOM     11  N   LIG    1       -1.091   0.333   2.234  0.00  0.00    -0.196 N 
ATOM     12  H   LIG    1       -0.664  -0.285   2.916  0.00  0.00    +0.175 HD
BRANCH  11  13
ATOM     13  S   LIG    1       -2.573   0.937   2.694  0.00  0.00    +0.074 S 
ATOM     14  O   LIG    1       -2.849   0.329   3.981  0.00  0.00    -0.150 OA
ATOM     15  O   LIG    1       -2.587   2.376   2.548  0.00  0.00    -0.150 OA
BRANCH  13  21
ATOM     16  C   LIG    1       -6.497  -1.552  -1.226  0.00  0.00    +0.044 C 
ATOM     17  C   LIG    1       -5.520  -0.913  -0.276  0.00  0.00    -0.047 A 
ATOM     18  C   LIG    1       -5.087   0.417  -0.456  0.00  0.00    -0.046 A 
ATOM     19  C   LIG    1       -5.575   1.254  -1.607  0.00  0.00    +0.044 C 
ATOM     20  C   LIG    1       -4.178   0.975   0.457  0.00  0.00    +0.032 A 
ATOM     21  C   LIG    1       -3.697   0.214   1.526  0.00  0.00    +0.109 A 
ATOM     22  C   LIG    1       -4.138  -1.096   1.720  0.00  0.00    +0.029 A 
ATOM     23  C   LIG    1       -5.042  -1.655   0.818  0.00  0.00    +0.005 A 
ENDBRANCH  13  21
ENDBRANCH  11  13
ENDBRANCH   1  11
BRANCH   5  24
ATOM     24  C   LIG    1        4.536  -0.518  -1.490  0.00  0.00    +0.179 C 
BRANCH  24  25
ATOM     25  N   LIG    1        5.661   0.216  -0.925  0.00  0.00    -0.267 N 
ATOM     26  N   LIG    1        6.748  -0.452  -0.485  0.00  0.00    -0.179 NA
ATOM     27  C   LIG    1        7.575   0.516  -0.084  0.00  0.00    +0.134 A 
ATOM     28  C   LIG    1        7.035   1.800  -0.281  0.00  0.00    +0.041 A 
ATOM     29  C   LIG    1        5.799   1.575  -0.840  0.00  0.00    +0.108 A 
ENDBRANCH  24  25
ENDBRANCH   5  24
TORSDOF 5