REMARK  Name = BDB031682
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.945  -0.048   0.999  0.00  0.00    +0.069 A 
ATOM      2  C   LIG    1        2.168  -0.663   0.658  0.00  0.00    +0.059 A 
ATOM      3  C   LIG    1        3.056   0.032  -0.187  0.00  0.00    +0.059 A 
ATOM      4  C   LIG    1        2.752   1.347  -0.584  0.00  0.00    +0.015 A 
ATOM      5  C   LIG    1        1.549   1.947  -0.202  0.00  0.00    +0.003 A 
ATOM      6  C   LIG    1        0.635   1.243   0.577  0.00  0.00    +0.026 A 
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1        4.323  -0.613  -0.635  0.00  0.00    +0.243 C 
ATOM      8  O   LIG    1        4.822  -1.552  -0.024  0.00  0.00    -0.270 OA
ATOM      9  N   LIG    1        4.900  -0.155  -1.788  0.00  0.00    -0.325 N 
ATOM     10  H   LIG    1        4.385   0.383  -2.470  0.00  0.00    +0.145 HD
ATOM     11  H   LIG    1        5.682  -0.699  -2.132  0.00  0.00    +0.145 HD
ENDBRANCH   3   7
BRANCH   2  12
ATOM     12  N   LIG    1        2.348  -2.031   1.023  0.00  0.00    -0.356 N 
ATOM     13  H   LIG    1        3.342  -2.284   0.923  0.00  0.00    +0.142 HD
ATOM     14  H   LIG    1        1.814  -2.621   0.378  0.00  0.00    +0.142 HD
ENDBRANCH   2  12
BRANCH   1  15
ATOM     15  N   LIG    1       -0.014  -0.807   1.748  0.00  0.00    -0.214 N 
ATOM     16  H   LIG    1        0.453  -1.452   2.396  0.00  0.00    +0.174 HD
BRANCH  15  17
ATOM     17  S   LIG    1       -1.109  -1.728   0.833  0.00  0.00    +0.072 S 
ATOM     18  O   LIG    1       -1.738  -2.658   1.745  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -0.462  -2.191  -0.378  0.00  0.00    -0.150 OA
BRANCH  17  22
ATOM     20  C   LIG    1       -4.187   0.886   1.057  0.00  0.00    +0.054 A 
ATOM     21  C   LIG    1       -3.205  -0.050   1.392  0.00  0.00    +0.047 A 
ATOM     22  C   LIG    1       -2.344  -0.527   0.399  0.00  0.00    +0.110 A 
ATOM     23  C   LIG    1       -2.463  -0.095  -0.925  0.00  0.00    +0.029 A 
ATOM     24  C   LIG    1       -3.444   0.839  -1.255  0.00  0.00    +0.003 A 
ATOM     25  C   LIG    1       -4.302   1.330  -0.267  0.00  0.00    +0.019 A 
BRANCH  20  27
ATOM     26  N   LIG    1       -5.788   1.815   2.874  0.00  0.00    -0.191 NA
ATOM     27  C   LIG    1       -5.073   1.394   2.063  0.00  0.00    +0.099 C 
ENDBRANCH  20  27
ENDBRANCH  17  22
ENDBRANCH  15  17
ENDBRANCH   1  15
TORSDOF 6