REMARK  Name = LIG000828
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.112  -0.813   1.981  0.00  0.00    -0.213 N 
ATOM      2  H   LIG    1        0.259  -1.794   1.720  0.00  0.00    +0.174 HD
ENDROOT
BRANCH   1   4
ATOM      3  C   LIG    1       -1.484  -0.875   0.120  0.00  0.00    +0.146 A 
ATOM      4  C   LIG    1       -0.978  -0.213   1.260  0.00  0.00    +0.090 A 
ATOM      5  C   LIG    1       -1.507   1.012   1.691  0.00  0.00    +0.041 A 
ATOM      6  C   LIG    1       -2.545   1.586   0.941  0.00  0.00    +0.046 A 
ATOM      7  C   LIG    1       -3.010   0.916  -0.175  0.00  0.00    +0.171 A 
ATOM      8  O   LIG    1       -4.011   1.637  -0.747  0.00  0.00    -0.354 OA
ATOM      9  N   LIG    1       -4.222   2.796  -0.019  0.00  0.00    -0.082 NA
ATOM     10  C   LIG    1       -3.339   2.760   0.989  0.00  0.00    +0.088 A 
ATOM     11  C   LIG    1       -3.296   3.861   1.977  0.00  0.00    +0.070 C 
ATOM     12  C   LIG    1       -2.525  -0.310  -0.627  0.00  0.00    +0.097 A 
BRANCH   3  14
ATOM     13  C   LIG    1       -1.236  -2.703  -1.394  0.00  0.00    +0.277 C 
ATOM     14  O   LIG    1       -0.890  -2.082  -0.161  0.00  0.00    -0.493 OA
ENDBRANCH   3  14
ENDBRANCH   1   4
BRANCH   1  15
ATOM     15  S   LIG    1        1.609  -0.012   1.944  0.00  0.00    +0.076 S 
ATOM     16  O   LIG    1        1.419   1.352   2.397  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1        2.582  -0.864   2.595  0.00  0.00    -0.150 OA
BRANCH  15  18
ATOM     18  C   LIG    1        2.003   0.044   0.215  0.00  0.00    +0.151 A 
ATOM     19  C   LIG    1        2.311  -1.130  -0.477  0.00  0.00    +0.147 A 
ATOM     20  C   LIG    1        2.604  -1.071  -1.843  0.00  0.00    +0.049 A 
ATOM     21  C   LIG    1        2.623   0.161  -2.501  0.00  0.00    +0.019 A 
ATOM     22  C   LIG    1        2.337   1.329  -1.796  0.00  0.00    +0.020 A 
ATOM     23 BR   LIG    1        2.358   2.992  -2.694  0.00  0.00    -0.050 Br
ATOM     24  C   LIG    1        2.027   1.282  -0.439  0.00  0.00    +0.047 A 
BRANCH  19  25
ATOM     25  O   LIG    1        2.221  -2.346   0.142  0.00  0.00    -0.493 OA
ATOM     26  C   LIG    1        3.502  -2.975   0.247  0.00  0.00    +0.277 C 
ENDBRANCH  19  25
ENDBRANCH  15  18
ENDBRANCH   1  15
TORSDOF 5