REMARK  Name = LIG000413
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -2.782  -0.538   0.691  0.00  0.00    -0.239 N 
ATOM      2  N   LIG    1       -1.902  -0.473   1.710  0.00  0.00    -0.064 NA
ATOM      3  N   LIG    1       -0.685  -0.568   1.192  0.00  0.00    -0.129 NA
ATOM      4  C   LIG    1       -0.808  -0.666  -0.168  0.00  0.00    +0.113 A 
ATOM      5  C   LIG    1       -2.139  -0.621  -0.510  0.00  0.00    +0.139 A 
ENDROOT
BRANCH   1  12
ATOM      6  O   LIG    1       -8.110   0.644   0.077  0.00  0.00    -0.275 OA
ATOM      7  C   LIG    1       -6.944   0.371   0.340  0.00  0.00    +0.219 C 
ATOM      8  N   LIG    1       -6.374  -0.800  -0.095  0.00  0.00    -0.255 N 
ATOM      9  H   LIG    1       -6.966  -1.393  -0.663  0.00  0.00    +0.158 HD
ATOM     10  C   LIG    1       -5.082  -1.243   0.096  0.00  0.00    +0.244 C 
ATOM     11  O   LIG    1       -4.728  -2.310  -0.399  0.00  0.00    -0.273 OA
ATOM     12  C   LIG    1       -4.200  -0.370   0.972  0.00  0.00    +0.195 C 
ATOM     13  C   LIG    1       -4.607   1.098   0.843  0.00  0.00    +0.045 C 
ATOM     14  C   LIG    1       -6.076   1.258   1.198  0.00  0.00    +0.099 C 
ENDBRANCH   1  12
BRANCH   4  15
ATOM     15  C   LIG    1        0.368  -0.776  -1.027  0.00  0.00    +0.011 A 
ATOM     16  C   LIG    1        1.694  -0.860  -0.503  0.00  0.00    +0.030 A 
ATOM     17  C   LIG    1        2.657  -0.936  -1.493  0.00  0.00    +0.075 A 
ATOM     18  S   LIG    1        1.938  -0.964  -3.051  0.00  0.00    -0.091 S 
ATOM     19  C   LIG    1        0.361  -0.823  -2.403  0.00  0.00    +0.056 A 
BRANCH  17  20
ATOM     20  C   LIG    1        4.106  -1.037  -1.387  0.00  0.00    +0.253 C 
ATOM     21  N   LIG    1        4.744  -0.239  -0.444  0.00  0.00    -0.297 N 
ATOM     22  C   LIG    1        6.187  -0.303  -0.290  0.00  0.00    +0.108 C 
ATOM     23  C   LIG    1        6.490   0.655   0.851  0.00  0.00    +0.020 C 
ATOM     24  C   LIG    1        5.412   1.718   0.685  0.00  0.00    +0.020 C 
ATOM     25  C   LIG    1        4.192   0.903   0.271  0.00  0.00    +0.108 C 
ATOM     26  O   LIG    1        4.768  -1.792  -2.101  0.00  0.00    -0.269 OA
ENDBRANCH  17  20
ENDBRANCH   4  15
TORSDOF 3