REMARK  Name = BDB045446
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -1.377   2.920  -0.989  0.00  0.00    -0.150 OA
ATOM      2  S   LIG    1       -0.578   1.711  -0.964  0.00  0.00    +0.072 S 
ATOM      3  O   LIG    1        0.208   1.320  -2.114  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   2   4
ATOM      4  C   LIG    1       -1.655   0.375  -0.514  0.00  0.00    +0.108 A 
ATOM      5  C   LIG    1       -2.716   0.613   0.364  0.00  0.00    +0.029 A 
ATOM      6  C   LIG    1       -3.571  -0.434   0.707  0.00  0.00    +0.002 A 
ATOM      7  C   LIG    1       -3.368  -1.706   0.168  0.00  0.00    +0.000 A 
ATOM      8  C   LIG    1       -2.314  -1.936  -0.719  0.00  0.00    +0.002 A 
ATOM      9  C   LIG    1       -1.456  -0.894  -1.068  0.00  0.00    +0.029 A 
ENDBRANCH   2   4
BRANCH   2  10
ATOM     10  N   LIG    1        0.427   1.851   0.390  0.00  0.00    -0.216 N 
ATOM     11  H   LIG    1        0.621   2.831   0.590  0.00  0.00    +0.174 HD
BRANCH  10  12
ATOM     12  C   LIG    1        1.507   0.935   0.513  0.00  0.00    +0.048 A 
ATOM     13  C   LIG    1        1.313  -0.272   1.183  0.00  0.00    +0.024 A 
ATOM     14  C   LIG    1        2.361  -1.189   1.278  0.00  0.00    +0.002 A 
ATOM     15  C   LIG    1        3.595  -0.900   0.695  0.00  0.00    +0.000 A 
ATOM     16  C   LIG    1        3.783   0.304   0.016  0.00  0.00    +0.002 A 
ATOM     17  C   LIG    1        2.736   1.223  -0.079  0.00  0.00    +0.024 A 
ENDBRANCH  10  12
ENDBRANCH   2  10
TORSDOF 3