REMARK  Name = BDB000962
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.120   0.038   1.754  0.00  0.00    +0.111 A 
ATOM      2  N   LIG    1        0.940  -0.552   0.527  0.00  0.00    -0.341 N 
ATOM      3  H   LIG    1        0.054  -0.769   0.087  0.00  0.00    +0.167 HD
ATOM      4  C   LIG    1        2.173  -0.841  -0.002  0.00  0.00    +0.078 A 
ATOM      5  C   LIG    1        3.068  -0.359   0.941  0.00  0.00    +0.090 A 
ATOM      6  C   LIG    1        4.445  -0.485   0.710  0.00  0.00    +0.030 A 
ATOM      7  C   LIG    1        4.876  -1.113  -0.466  0.00  0.00    +0.003 A 
ATOM      8  C   LIG    1        3.953  -1.601  -1.398  0.00  0.00    +0.015 A 
ATOM      9  C   LIG    1        2.569  -1.467  -1.192  0.00  0.00    +0.062 A 
ATOM     10  N   LIG    1        2.405   0.187   2.011  0.00  0.00    -0.232 NA
ENDROOT
BRANCH   1  14
ATOM     11  N   LIG    1       -1.960   0.948   0.702  0.00  0.00    -0.166 NA
ATOM     12  C   LIG    1       -2.426   0.161   1.867  0.00  0.00    +0.111 C 
ATOM     13  C   LIG    1       -1.232  -0.465   2.587  0.00  0.00    +0.028 C 
ATOM     14  C   LIG    1       -0.007   0.461   2.655  0.00  0.00    +0.057 C 
ATOM     15  C   LIG    1       -0.394   1.919   2.403  0.00  0.00    +0.028 C 
ATOM     16  C   LIG    1       -1.119   2.122   1.073  0.00  0.00    +0.111 C 
BRANCH  11  17
ATOM     17  S   LIG    1       -3.156   1.287  -0.471  0.00  0.00    +0.099 S 
ATOM     18  O   LIG    1       -2.866   2.569  -1.070  0.00  0.00    -0.141 OA
ATOM     19  O   LIG    1       -4.448   0.990   0.101  0.00  0.00    -0.141 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -2.983  -1.301  -1.242  0.00  0.00    +0.132 C 
ATOM     21  N   LIG    1       -2.786   0.106  -1.611  0.00  0.00    -0.172 NA
ATOM     22  C   LIG    1       -1.595   0.345  -2.440  0.00  0.00    +0.132 C 
ENDBRANCH  17  21
ENDBRANCH  11  17
ENDBRANCH   1  14
BRANCH   9  23
ATOM     23  C   LIG    1        1.538  -1.973  -2.131  0.00  0.00    +0.244 C 
ATOM     24  O   LIG    1        0.365  -2.079  -1.790  0.00  0.00    -0.270 OA
ATOM     25  N   LIG    1        1.926  -2.282  -3.404  0.00  0.00    -0.325 N 
ATOM     26  H   LIG    1        2.819  -2.017  -3.793  0.00  0.00    +0.145 HD
ATOM     27  H   LIG    1        1.196  -2.545  -4.054  0.00  0.00    +0.145 HD
ENDBRANCH   9  23
TORSDOF 4