REMARK  Name = BDB044840
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1        0.583  -2.437  -0.384  0.00  0.00    +0.072 S 
ATOM      2  O   LIG    1        1.186  -3.691   0.020  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1        0.034  -2.279  -1.713  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   7
ATOM      4  C   LIG    1        3.736   0.813   0.220  0.00  0.00    +0.120 A 
ATOM      5  C   LIG    1        3.742  -0.336   1.018  0.00  0.00    +0.047 A 
ATOM      6  C   LIG    1        2.779  -1.332   0.844  0.00  0.00    +0.032 A 
ATOM      7  C   LIG    1        1.793  -1.165  -0.130  0.00  0.00    +0.109 A 
ATOM      8  C   LIG    1        1.785  -0.029  -0.945  0.00  0.00    +0.032 A 
ATOM      9  C   LIG    1        2.756   0.962  -0.764  0.00  0.00    +0.047 A 
BRANCH   4  11
ATOM     10  C   LIG    1        4.798   2.875  -0.306  0.00  0.00    +0.277 C 
ATOM     11  O   LIG    1        4.734   1.706   0.501  0.00  0.00    -0.495 OA
ENDBRANCH   4  11
ENDBRANCH   1   7
BRANCH   1  12
ATOM     12  N   LIG    1       -0.586  -2.095   0.781  0.00  0.00    -0.216 N 
ATOM     13  H   LIG    1       -0.889  -2.926   1.287  0.00  0.00    +0.174 HD
BRANCH  12  14
ATOM     14  C   LIG    1       -1.552  -1.076   0.541  0.00  0.00    +0.054 A 
ATOM     15  C   LIG    1       -1.396   0.174   1.167  0.00  0.00    -0.028 A 
ATOM     16  C   LIG    1       -0.271   0.485   2.116  0.00  0.00    +0.046 C 
ATOM     17  C   LIG    1       -2.320   1.196   0.893  0.00  0.00    +0.008 A 
ATOM     18  C   LIG    1       -3.416   0.975   0.055  0.00  0.00    -0.050 A 
ATOM     19  C   LIG    1       -4.374   2.087  -0.257  0.00  0.00    +0.044 C 
ATOM     20  C   LIG    1       -3.581  -0.285  -0.525  0.00  0.00    +0.008 A 
ATOM     21  C   LIG    1       -2.674  -1.329  -0.271  0.00  0.00    -0.028 A 
ATOM     22  C   LIG    1       -2.941  -2.659  -0.924  0.00  0.00    +0.046 C 
ENDBRANCH  12  14
ENDBRANCH   1  12
TORSDOF 4