REMARK  Name = BDB061216
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.554  -1.169   0.644  0.00  0.00    +0.067 A 
ATOM      2  C   LIG    1       -0.715  -1.714   0.384  0.00  0.00    +0.052 A 
ATOM      3  C   LIG    1       -1.659  -1.818   1.405  0.00  0.00    +0.050 A 
ATOM      4  C   LIG    1       -1.343  -1.402   2.696  0.00  0.00    +0.024 A 
ATOM      5  C   LIG    1       -0.076  -0.890   2.969  0.00  0.00    +0.004 A 
ATOM      6  C   LIG    1        0.872  -0.776   1.949  0.00  0.00    +0.028 A 
ENDROOT
BRANCH   1   9
ATOM      7  C   LIG    1        3.321  -0.763  -1.663  0.00  0.00    +0.100 A 
ATOM      8  C   LIG    1        2.662  -0.327  -0.524  0.00  0.00    +0.062 A 
ATOM      9  N   LIG    1        1.489  -1.063  -0.427  0.00  0.00    -0.236 N 
ATOM     10  N   LIG    1        1.270  -1.770  -1.571  0.00  0.00    -0.174 NA
ATOM     11  C   LIG    1        2.390  -1.625  -2.274  0.00  0.00    +0.150 A 
BRANCH   8  12
ATOM     12  C   LIG    1        3.159   0.822   0.408  0.00  0.00    +0.039 C 
ATOM     13  C   LIG    1        3.386   2.190  -0.193  0.00  0.00    +0.010 C 
ATOM     14  C   LIG    1        2.233   1.969   0.732  0.00  0.00    +0.010 C 
ENDBRANCH   8  12
BRANCH   7  16
ATOM     15  O   LIG    1        5.018  -0.718  -3.309  0.00  0.00    -0.245 OA
ATOM     16  C   LIG    1        4.622  -0.425  -2.189  0.00  0.00    +0.340 C 
BRANCH  16  17
ATOM     17  O   LIG    1        5.445   0.224  -1.339  0.00  0.00    -0.477 OA
ATOM     18  H   LIG    1        6.261   0.342  -1.866  0.00  0.00    +0.295 HD
ENDBRANCH  16  17
ENDBRANCH   7  16
ENDBRANCH   1   9
BRANCH   3  19
ATOM     19  N   LIG    1       -2.965  -2.291   1.095  0.00  0.00    -0.216 N 
ATOM     20  H   LIG    1       -3.054  -2.940   0.315  0.00  0.00    +0.174 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -4.253  -1.193   1.135  0.00  0.00    +0.072 S 
ATOM     22  O   LIG    1       -4.391  -0.666   2.476  0.00  0.00    -0.150 OA
ATOM     23  O   LIG    1       -5.361  -1.846   0.469  0.00  0.00    -0.150 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -3.693   0.123   0.076  0.00  0.00    +0.108 A 
ATOM     25  C   LIG    1       -3.131   1.275   0.636  0.00  0.00    +0.029 A 
ATOM     26  C   LIG    1       -2.688   2.298  -0.202  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1       -2.818   2.172  -1.587  0.00  0.00    +0.000 A 
ATOM     28  C   LIG    1       -3.397   1.028  -2.139  0.00  0.00    +0.002 A 
ATOM     29  C   LIG    1       -3.843  -0.000  -1.309  0.00  0.00    +0.029 A 
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   3  19
TORSDOF 7