REMARK  Name = LIG000114
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.650  -0.603  -1.086  0.00  0.00    +0.066 A 
ATOM      2  C   LIG    1       -1.661  -0.306  -0.166  0.00  0.00    +0.005 A 
ATOM      3  C   LIG    1       -0.180  -0.286  -0.336  0.00  0.00    +0.146 C 
ATOM      4  N   LIG    1        0.295   0.032   1.005  0.00  0.00    -0.282 N 
ATOM      5  C   LIG    1       -0.749   0.274   1.885  0.00  0.00    +0.248 C 
ATOM      6  O   LIG    1       -0.691   0.622   3.048  0.00  0.00    -0.270 OA
ATOM      7  C   LIG    1       -1.993   0.026   1.149  0.00  0.00    +0.044 A 
ATOM      8  C   LIG    1       -3.299   0.107   1.601  0.00  0.00    +0.016 A 
ATOM      9  C   LIG    1       -4.310  -0.152   0.676  0.00  0.00    +0.041 A 
ATOM     10  C   LIG    1       -3.982  -0.485  -0.647  0.00  0.00    +0.144 A 
ATOM     11  F   LIG    1       -4.977  -0.696  -1.524  0.00  0.00    -0.204 F 
ENDROOT
BRANCH   4  12
ATOM     12  C   LIG    1        1.677   0.393   1.316  0.00  0.00    +0.163 C 
ATOM     13  C   LIG    1        2.107   1.655   0.550  0.00  0.00    +0.240 C 
ATOM     14  O   LIG    1        1.397   2.650   0.417  0.00  0.00    -0.273 OA
ATOM     15  N   LIG    1        3.346   1.611  -0.036  0.00  0.00    -0.255 N 
ATOM     16  H   LIG    1        3.612   2.471  -0.500  0.00  0.00    +0.158 HD
ATOM     17  C   LIG    1        3.821   0.501  -0.679  0.00  0.00    +0.219 C 
ATOM     18  O   LIG    1        4.607   0.603  -1.617  0.00  0.00    -0.275 OA
ATOM     19  C   LIG    1        3.236  -0.827  -0.264  0.00  0.00    +0.098 C 
ATOM     20  C   LIG    1        2.658  -0.767   1.139  0.00  0.00    +0.041 C 
ENDBRANCH   4  12
BRANCH   1  21
ATOM     21  N   LIG    1       -2.337  -0.810  -2.443  0.00  0.00    -0.355 N 
ATOM     22  H   LIG    1       -2.156   0.080  -2.907  0.00  0.00    +0.142 HD
ATOM     23  H   LIG    1       -3.129  -1.249  -2.920  0.00  0.00    +0.142 HD
ENDBRANCH   1  21
TORSDOF 2