REMARK  Name = BDB028840
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.694  -1.314   1.770  0.00  0.00    +0.046 C 
ATOM      2  C   LIG    1        1.718  -0.218   0.733  0.00  0.00    -0.023 A 
ATOM      3  C   LIG    1        2.720  -0.213  -0.268  0.00  0.00    +0.063 A 
ATOM      4  C   LIG    1        2.767   0.801  -1.237  0.00  0.00    +0.015 A 
ATOM      5  C   LIG    1        1.863   1.854  -1.194  0.00  0.00    +0.002 A 
ATOM      6  C   LIG    1        0.891   1.882  -0.198  0.00  0.00    +0.015 A 
ATOM      7  C   LIG    1        0.782   0.843   0.743  0.00  0.00    +0.012 A 
ENDROOT
BRANCH   3   8
ATOM      8  C   LIG    1        3.770  -1.251  -0.391  0.00  0.00    +0.337 C 
ATOM      9  O   LIG    1        4.168  -1.734  -1.435  0.00  0.00    -0.245 OA
BRANCH   8  10
ATOM     10  O   LIG    1        4.340  -1.551   0.787  0.00  0.00    -0.477 OA
ATOM     11  H   LIG    1        5.037  -2.200   0.557  0.00  0.00    +0.295 HD
ENDBRANCH   8  10
ENDBRANCH   3   8
BRANCH   7  12
ATOM     12  S   LIG    1       -0.522   0.983   1.970  0.00  0.00    -0.112 S 
BRANCH  12  13
ATOM     13  C   LIG    1       -2.016   0.446   1.038  0.00  0.00    +0.138 C 
ATOM     14  C   LIG    1       -1.792  -0.816   0.208  0.00  0.00    +0.233 C 
ATOM     15  O   LIG    1       -1.207  -1.817   0.616  0.00  0.00    -0.274 OA
ATOM     16  N   LIG    1       -2.386  -0.839  -1.033  0.00  0.00    -0.255 N 
ATOM     17  H   LIG    1       -2.253  -1.696  -1.553  0.00  0.00    +0.158 HD
ATOM     18  C   LIG    1       -3.469  -0.094  -1.423  0.00  0.00    +0.219 C 
ATOM     19  O   LIG    1       -4.162  -0.431  -2.378  0.00  0.00    -0.275 OA
ATOM     20  C   LIG    1       -3.814   1.093  -0.556  0.00  0.00    +0.098 C 
ATOM     21  C   LIG    1       -2.586   1.586   0.195  0.00  0.00    +0.033 C 
ENDBRANCH  12  13
ENDBRANCH   7  12
TORSDOF 4