REMARK  Name = BDB002016
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.082   1.988  -2.300  0.00  0.00    -0.299 N 
ATOM      2  C   LIG    1       -1.271   2.390  -2.844  0.00  0.00    +0.192 A 
ATOM      3  N   LIG    1       -1.873   3.234  -2.040  0.00  0.00    -0.122 NA
ATOM      4  N   LIG    1       -1.076   3.395  -0.937  0.00  0.00    -0.130 NA
ATOM      5  C   LIG    1        0.002   2.648  -1.091  0.00  0.00    +0.172 A 
ENDROOT
BRANCH   1   6
ATOM      6  C   LIG    1        0.901   1.085  -2.875  0.00  0.00    +0.152 C 
BRANCH   6   8
ATOM      7  C   LIG    1        1.257  -1.229  -1.946  0.00  0.00    +0.005 C 
ATOM      8  C   LIG    1        0.546  -0.360  -2.677  0.00  0.00    -0.013 C 
ENDBRANCH   6   8
ENDBRANCH   1   6
BRANCH   2   9
ATOM      9  S   LIG    1       -1.918   1.820  -4.340  0.00  0.00    -0.077 S 
BRANCH   9  10
ATOM     10  C   LIG    1       -3.544   1.234  -3.749  0.00  0.00    +0.173 C 
BRANCH  10  11
ATOM     11  C   LIG    1       -3.340  -0.026  -2.913  0.00  0.00    +0.226 C 
ATOM     12  N   LIG    1       -3.393   0.042  -1.521  0.00  0.00    -0.299 N 
ATOM     13  C   LIG    1       -4.019   1.128  -0.770  0.00  0.00    +0.132 C 
ATOM     14  O   LIG    1       -3.050  -1.087  -3.480  0.00  0.00    -0.275 OA
BRANCH  12  15
ATOM     15  C   LIG    1       -2.868  -1.111  -0.772  0.00  0.00    +0.098 C 
ATOM     16  C   LIG    1       -2.176  -0.787   0.552  0.00  0.00    +0.188 C 
ATOM     17  S   LIG    1       -2.044  -2.370   1.365  0.00  0.00    -0.029 S 
ATOM     18  O   LIG    1       -0.734  -2.927   1.098  0.00  0.00    -0.174 OA
ATOM     19  O   LIG    1       -2.570  -2.246   2.708  0.00  0.00    -0.174 OA
ATOM     20  C   LIG    1       -3.245  -3.232   0.358  0.00  0.00    +0.168 C 
ATOM     21  C   LIG    1       -3.952  -2.147  -0.443  0.00  0.00    +0.046 C 
ENDBRANCH  12  15
ENDBRANCH  10  11
ENDBRANCH   9  10
ENDBRANCH   2   9
BRANCH   5  22
ATOM     22  C   LIG    1        1.130   2.550  -0.124  0.00  0.00    +0.305 C 
BRANCH  22  23
ATOM     23  O   LIG    1        1.133   1.215   0.373  0.00  0.00    -0.484 OA
BRANCH  23  24
ATOM     24  C   LIG    1        2.076   0.906   1.314  0.00  0.00    +0.121 A 
ATOM     25  C   LIG    1        3.033   1.776   1.837  0.00  0.00    +0.046 A 
ATOM     26  C   LIG    1        3.945   1.324   2.797  0.00  0.00    +0.007 A 
ATOM     27  C   LIG    1        3.909  -0.000   3.251  0.00  0.00    -0.047 A 
ATOM     28  C   LIG    1        2.951  -0.870   2.719  0.00  0.00    +0.007 A 
ATOM     29  C   LIG    1        2.043  -0.416   1.760  0.00  0.00    +0.046 A 
BRANCH  27  30
ATOM     30  C   LIG    1        4.900  -0.488   4.276  0.00  0.00    +0.032 C 
ATOM     31  C   LIG    1        6.189  -0.972   3.631  0.00  0.00    +0.009 C 
ENDBRANCH  27  30
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH   5  22
TORSDOF 10