REMARK  Name = BDB002227
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.530   0.997  -0.353  0.00  0.00    +0.163 A 
ATOM      2  S   LIG    1        2.292   2.411   0.278  0.00  0.00    -0.060 S 
ATOM      3  C   LIG    1        0.774   3.035   0.740  0.00  0.00    +0.081 A 
ATOM      4  C   LIG    1       -0.239   2.159   0.394  0.00  0.00    +0.135 A 
ATOM      5  N   LIG    1        0.218   1.015  -0.262  0.00  0.00    -0.220 NA
ENDROOT
BRANCH   4   6
ATOM      6  C   LIG    1       -1.662   2.464   0.638  0.00  0.00    +0.266 C 
ATOM      7  N   LIG    1       -2.612   1.439   0.574  0.00  0.00    -0.292 N 
ATOM      8  C   LIG    1       -4.012   1.858   0.538  0.00  0.00    +0.143 C 
ATOM      9  C   LIG    1       -5.001   0.784   0.157  0.00  0.00    -0.027 A 
ATOM     10  C   LIG    1       -4.712  -0.566   0.410  0.00  0.00    -0.041 A 
ATOM     11  C   LIG    1       -5.661  -1.554   0.125  0.00  0.00    +0.004 A 
ATOM     12  C   LIG    1       -6.891  -1.201  -0.428  0.00  0.00    +0.000 A 
ATOM     13  C   LIG    1       -7.183   0.137  -0.686  0.00  0.00    +0.000 A 
ATOM     14  C   LIG    1       -3.386  -0.903   1.028  0.00  0.00    +0.054 C 
ATOM     15  C   LIG    1       -6.246   1.127  -0.388  0.00  0.00    +0.005 A 
ATOM     16  C   LIG    1       -2.295   0.012   0.472  0.00  0.00    +0.113 C 
ATOM     17  O   LIG    1       -2.005   3.622   0.891  0.00  0.00    -0.268 OA
ENDBRANCH   4   6
BRANCH   1  18
ATOM     18  N   LIG    1        2.164  -0.015  -0.990  0.00  0.00    -0.294 N 
ATOM     19  H   LIG    1        1.545  -0.648  -1.483  0.00  0.00    +0.154 HD
BRANCH  18  23
ATOM     20  C   LIG    1        6.103  -1.558  -0.718  0.00  0.00    +0.120 A 
ATOM     21  C   LIG    1        5.583  -0.820   0.341  0.00  0.00    +0.047 A 
ATOM     22  C   LIG    1        4.277  -0.308   0.275  0.00  0.00    +0.027 A 
ATOM     23  C   LIG    1        3.464  -0.530  -0.840  0.00  0.00    +0.033 A 
ATOM     24  C   LIG    1        4.005  -1.271  -1.901  0.00  0.00    +0.027 A 
ATOM     25  C   LIG    1        5.306  -1.781  -1.839  0.00  0.00    +0.047 A 
BRANCH  20  27
ATOM     26  C   LIG    1        8.210  -1.886   0.329  0.00  0.00    +0.277 C 
ATOM     27  O   LIG    1        7.352  -2.110  -0.782  0.00  0.00    -0.495 OA
ENDBRANCH  20  27
ENDBRANCH  18  23
ENDBRANCH   1  18
TORSDOF 4