REMARK  Name = BDB032644
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -0.989  -2.094  -2.415  0.00  0.00    +0.074 S 
ATOM      2  O   LIG    1       -1.683  -3.212  -3.014  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -0.693  -0.905  -3.188  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   6
ATOM      4  C   LIG    1       -2.807   0.242   0.359  0.00  0.00    +0.061 A 
ATOM      5  C   LIG    1       -2.105  -0.217  -0.760  0.00  0.00    +0.044 A 
ATOM      6  C   LIG    1       -1.910  -1.596  -0.961  0.00  0.00    +0.112 A 
ATOM      7  C   LIG    1       -2.441  -2.535  -0.055  0.00  0.00    -0.024 A 
ATOM      8  C   LIG    1       -2.318  -4.024  -0.228  0.00  0.00    +0.046 C 
ATOM      9  C   LIG    1       -3.159  -2.055   1.053  0.00  0.00    +0.006 A 
ATOM     10  C   LIG    1       -3.336  -0.685   1.262  0.00  0.00    +0.015 A 
BRANCH   4  11
ATOM     11  C   LIG    1       -3.022   1.690   0.630  0.00  0.00    +0.339 C 
ATOM     12  O   LIG    1       -3.728   2.109   1.532  0.00  0.00    -0.245 OA
BRANCH  11  14
ATOM     13  C   LIG    1       -2.464   3.854  -0.046  0.00  0.00    +0.280 C 
ATOM     14  O   LIG    1       -2.313   2.447  -0.244  0.00  0.00    -0.464 OA
ENDBRANCH  11  14
ENDBRANCH   4  11
ENDBRANCH   1   6
BRANCH   1  15
ATOM     15  N   LIG    1        0.431  -2.675  -1.776  0.00  0.00    -0.197 N 
ATOM     16  H   LIG    1        0.530  -3.687  -1.760  0.00  0.00    +0.175 HD
BRANCH  15  17
ATOM     17  C   LIG    1        1.346  -1.942  -1.046  0.00  0.00    +0.181 A 
ATOM     18  N   LIG    1        2.260  -2.580  -0.313  0.00  0.00    -0.061 NA
ATOM     19  O   LIG    1        3.006  -1.590   0.300  0.00  0.00    -0.353 OA
ATOM     20  C   LIG    1        2.548  -0.362  -0.080  0.00  0.00    +0.169 A 
ATOM     21  C   LIG    1        1.494  -0.545  -0.947  0.00  0.00    +0.097 A 
BRANCH  20  22
ATOM     22  C   LIG    1        3.233   0.799   0.478  0.00  0.00    +0.020 A 
ATOM     23  C   LIG    1        4.314   0.655   1.362  0.00  0.00    +0.011 A 
ATOM     24  C   LIG    1        4.962   1.774   1.893  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1        4.538   3.055   1.548  0.00  0.00    +0.000 A 
ATOM     26  C   LIG    1        3.468   3.217   0.673  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1        2.820   2.098   0.142  0.00  0.00    +0.011 A 
ENDBRANCH  20  22
ENDBRANCH  15  17
ENDBRANCH   1  15
TORSDOF 6