REMARK  Name = BDB043997
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.415  -1.144  -2.293  0.00  0.00    +0.047 C 
ATOM      2  C   LIG    1        1.734  -0.052  -1.324  0.00  0.00    -0.007 A 
ATOM      3  C   LIG    1        2.955   0.047  -0.585  0.00  0.00    +0.061 A 
ATOM      4  N   LIG    1        4.012  -0.845  -0.610  0.00  0.00    -0.321 N 
ATOM      5  H   LIG    1        3.973  -1.670  -1.194  0.00  0.00    +0.169 HD
ATOM      6  C   LIG    1        5.159  -0.665   0.139  0.00  0.00    +0.257 A 
ATOM      7  C   LIG    1        5.252   0.552   1.005  0.00  0.00    +0.048 A 
ATOM      8  C   LIG    1        4.187   1.475   1.042  0.00  0.00    +0.003 A 
ATOM      9  C   LIG    1        4.301   2.607   1.859  0.00  0.00    +0.010 A 
ATOM     10  C   LIG    1        5.454   2.812   2.624  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1        6.502   1.893   2.582  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1        6.404   0.761   1.773  0.00  0.00    +0.014 A 
ATOM     13  O   LIG    1        6.073  -1.484   0.095  0.00  0.00    -0.267 OA
ATOM     14  C   LIG    1        3.026   1.171   0.208  0.00  0.00    +0.044 A 
ATOM     15  S   LIG    1        1.629   2.124   0.073  0.00  0.00    -0.081 S 
ATOM     16  C   LIG    1        0.902   1.018  -1.014  0.00  0.00    +0.080 A 
ENDROOT
BRANCH  16  17
ATOM     17  C   LIG    1       -0.432   1.320  -1.506  0.00  0.00    +0.254 C 
ATOM     18  N   LIG    1       -1.460   0.438  -1.145  0.00  0.00    -0.297 N 
ATOM     19  C   LIG    1       -2.789   0.663  -1.706  0.00  0.00    +0.109 C 
ATOM     20  C   LIG    1       -3.602  -0.623  -1.769  0.00  0.00    +0.038 C 
ATOM     21  C   LIG    1       -3.726  -1.323  -0.396  0.00  0.00    +0.059 C 
ATOM     22  C   LIG    1       -2.675  -0.817   0.612  0.00  0.00    +0.038 C 
ATOM     23  C   LIG    1       -1.340  -0.563  -0.082  0.00  0.00    +0.109 C 
ATOM     24  O   LIG    1       -0.651   2.296  -2.222  0.00  0.00    -0.269 OA
BRANCH  21  25
ATOM     25  N   LIG    1       -5.121  -1.337   0.096  0.00  0.00    -0.305 NA
ATOM     26  C   LIG    1       -5.659  -0.025   0.451  0.00  0.00    +0.104 C 
ATOM     27  C   LIG    1       -5.314  -2.278   1.200  0.00  0.00    +0.104 C 
ENDBRANCH  21  25
ENDBRANCH  16  17
TORSDOF 2