REMARK  Name = BDB031681
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.738  -0.258  -0.428  0.00  0.00    +0.125 A 
ATOM      2  N   LIG    1       -0.984   0.546   0.393  0.00  0.00    -0.348 N 
ATOM      3  H   LIG    1       -0.933   0.428   1.395  0.00  0.00    +0.166 HD
ATOM      4  C   LIG    1       -0.295   1.493  -0.330  0.00  0.00    +0.070 A 
ATOM      5  C   LIG    1       -0.629   1.302  -1.673  0.00  0.00    +0.005 A 
ATOM      6  C   LIG    1       -0.048   2.135  -2.659  0.00  0.00    -0.041 A 
ATOM      7  C   LIG    1        0.869   3.119  -2.235  0.00  0.00    +0.006 A 
ATOM      8  C   LIG    1        1.196   3.280  -0.890  0.00  0.00    +0.027 A 
ATOM      9  C   LIG    1       -0.330   2.010  -4.132  0.00  0.00    +0.044 C 
ATOM     10  C   LIG    1        0.610   2.477   0.087  0.00  0.00    +0.072 A 
ATOM     11  C   LIG    1       -1.541   0.207  -1.715  0.00  0.00    +0.043 A 
ENDROOT
BRANCH   1  12
ATOM     12  C   LIG    1       -2.554  -1.359   0.021  0.00  0.00    +0.356 C 
ATOM     13  O   LIG    1       -3.237  -2.076  -0.695  0.00  0.00    -0.243 OA
BRANCH  12  14
ATOM     14  O   LIG    1       -2.441  -1.476   1.376  0.00  0.00    -0.460 OA
BRANCH  14  16
ATOM     15  C   LIG    1       -4.611  -2.063   2.277  0.00  0.00    +0.048 C 
ATOM     16  C   LIG    1       -3.204  -2.538   1.968  0.00  0.00    +0.229 C 
ENDBRANCH  14  16
ENDBRANCH  12  14
ENDBRANCH   1  12
BRANCH  10  17
ATOM     17  N   LIG    1        1.009   2.587   1.444  0.00  0.00    -0.214 N 
ATOM     18  H   LIG    1        0.306   2.503   2.174  0.00  0.00    +0.174 HD
BRANCH  17  19
ATOM     19  S   LIG    1        2.525   2.003   1.901  0.00  0.00    +0.072 S 
ATOM     20  O   LIG    1        3.558   2.702   1.171  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1        2.516   1.963   3.349  0.00  0.00    -0.150 OA
BRANCH  19  22
ATOM     22  C   LIG    1        2.493   0.318   1.326  0.00  0.00    +0.110 A 
ATOM     23  C   LIG    1        2.951   0.021   0.037  0.00  0.00    +0.047 A 
ATOM     24  C   LIG    1        2.891  -1.295  -0.427  0.00  0.00    +0.054 A 
ATOM     25  C   LIG    1        2.398  -2.306   0.409  0.00  0.00    +0.019 A 
ATOM     26  C   LIG    1        1.971  -2.006   1.705  0.00  0.00    +0.003 A 
ATOM     27  C   LIG    1        2.021  -0.693   2.170  0.00  0.00    +0.029 A 
BRANCH  24  28
ATOM     28  C   LIG    1        3.328  -1.611  -1.756  0.00  0.00    +0.099 C 
ATOM     29  N   LIG    1        3.680  -1.874  -2.830  0.00  0.00    -0.191 NA
ENDBRANCH  24  28
ENDBRANCH  19  22
ENDBRANCH  17  19
ENDBRANCH  10  17
TORSDOF 7