REMARK  Name = BDB028722
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.946  -0.207   1.043  0.00  0.00    +0.188 A 
ATOM      2  C   LIG    1        0.458  -0.362   0.901  0.00  0.00    +0.064 A 
ATOM      3  C   LIG    1        0.587  -1.356  -0.047  0.00  0.00    +0.170 A 
ATOM      4  C   LIG    1        1.802  -1.847  -0.513  0.00  0.00    +0.055 A 
ATOM      5  C   LIG    1        2.978  -1.282   0.028  0.00  0.00    -0.020 A 
ATOM      6  C   LIG    1        2.889  -0.266   1.013  0.00  0.00    -0.045 A 
ATOM      7  C   LIG    1        4.117   0.385   1.601  0.00  0.00    +0.044 C 
ATOM      8  O   LIG    1       -0.647  -1.761  -0.445  0.00  0.00    -0.353 OA
ATOM      9  C   LIG    1        1.626   0.202   1.443  0.00  0.00    +0.019 A 
ATOM     10  N   LIG    1       -1.611  -1.035   0.232  0.00  0.00    -0.061 NA
ENDROOT
BRANCH   1  11
ATOM     11  N   LIG    1       -1.550   0.716   1.883  0.00  0.00    -0.196 N 
ATOM     12  H   LIG    1       -0.997   1.354   2.445  0.00  0.00    +0.175 HD
BRANCH  11  13
ATOM     13  S   LIG    1       -3.187   0.744   2.230  0.00  0.00    +0.077 S 
ATOM     14  O   LIG    1       -3.560  -0.587   2.657  0.00  0.00    -0.150 OA
ATOM     15  O   LIG    1       -3.357   1.884   3.110  0.00  0.00    -0.150 OA
BRANCH  13  17
ATOM     16  C   LIG    1       -5.078   0.520   0.212  0.00  0.00    +0.147 A 
ATOM     17  C   LIG    1       -3.945   1.178   0.688  0.00  0.00    +0.150 A 
ATOM     18  C   LIG    1       -3.371   2.216  -0.065  0.00  0.00    +0.032 A 
ATOM     19  C   LIG    1       -3.927   2.583  -1.291  0.00  0.00    +0.002 A 
ATOM     20  C   LIG    1       -5.063   1.928  -1.762  0.00  0.00    +0.004 A 
ATOM     21  C   LIG    1       -5.644   0.908  -1.008  0.00  0.00    +0.047 A 
BRANCH  16  23
ATOM     22  C   LIG    1       -5.513  -1.733   0.422  0.00  0.00    +0.277 C 
ATOM     23  O   LIG    1       -5.728  -0.425   0.956  0.00  0.00    -0.493 OA
ENDBRANCH  16  23
ENDBRANCH  13  17
ENDBRANCH  11  13
ENDBRANCH   1  11
BRANCH   5  24
ATOM     24  C   LIG    1        4.310  -1.796  -0.488  0.00  0.00    +0.179 C 
BRANCH  24  25
ATOM     25  N   LIG    1        4.953  -0.855  -1.395  0.00  0.00    -0.267 N 
ATOM     26  N   LIG    1        6.142  -0.306  -1.067  0.00  0.00    -0.179 NA
ATOM     27  C   LIG    1        6.445   0.452  -2.123  0.00  0.00    +0.134 A 
ATOM     28  C   LIG    1        5.470   0.378  -3.134  0.00  0.00    +0.041 A 
ATOM     29  C   LIG    1        4.521  -0.485  -2.640  0.00  0.00    +0.108 A 
ENDBRANCH  24  25
ENDBRANCH   5  24
TORSDOF 6