REMARK  Name = BDB002948
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1        0.637  -1.101   2.677  0.00  0.00    +0.058 S 
ATOM      2  O   LIG    1        1.358  -2.200   3.278  0.00  0.00    -0.153 OA
ATOM      3  O   LIG    1       -0.144  -0.174   3.466  0.00  0.00    -0.153 OA
ENDROOT
BRANCH   1   7
ATOM      4  C   LIG    1        3.619   1.282   0.164  0.00  0.00    +0.120 A 
ATOM      5  C   LIG    1        2.526   1.922   0.759  0.00  0.00    +0.047 A 
ATOM      6  C   LIG    1        1.610   1.205   1.529  0.00  0.00    +0.032 A 
ATOM      7  C   LIG    1        1.784  -0.170   1.692  0.00  0.00    +0.105 A 
ATOM      8  C   LIG    1        2.879  -0.821   1.115  0.00  0.00    +0.032 A 
ATOM      9  C   LIG    1        3.793  -0.092   0.347  0.00  0.00    +0.047 A 
BRANCH   4  11
ATOM     10  C   LIG    1        5.589   1.518  -1.147  0.00  0.00    +0.277 C 
ATOM     11  O   LIG    1        4.434   2.105  -0.562  0.00  0.00    -0.495 OA
ENDBRANCH   4  11
ENDBRANCH   1   7
BRANCH   1  12
ATOM     12  N   LIG    1       -0.371  -1.775   1.520  0.00  0.00    -0.190 NA
ATOM     13  H   LIG    1       -0.080  -2.698   1.201  0.00  0.00    +0.148 HD
BRANCH  12  14
ATOM     14  C   LIG    1       -1.128  -0.907   0.615  0.00  0.00    +0.110 C 
BRANCH  14  15
ATOM     15  C   LIG    1       -2.439  -1.595   0.230  0.00  0.00    +0.052 C 
BRANCH  15  16
ATOM     16  C   LIG    1       -3.256  -0.751  -0.718  0.00  0.00    -0.046 A 
ATOM     17  C   LIG    1       -3.120  -0.905  -2.106  0.00  0.00    +0.006 A 
ATOM     18  C   LIG    1       -3.862  -0.108  -2.978  0.00  0.00    +0.038 A 
ATOM     19  C   LIG    1       -4.735   0.844  -2.464  0.00  0.00    +0.123 A 
ATOM     20  F   LIG    1       -5.446   1.609  -3.303  0.00  0.00    -0.205 F 
ATOM     21  C   LIG    1       -4.880   1.014  -1.093  0.00  0.00    +0.038 A 
ATOM     22  C   LIG    1       -4.139   0.218  -0.218  0.00  0.00    +0.006 A 
ENDBRANCH  15  16
ENDBRANCH  14  15
ENDBRANCH  12  14
ENDBRANCH   1  12
TORSDOF 6