REMARK  Name = LIG000098
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.740   1.255  -0.039  0.00  0.00    +0.115 A 
ATOM      2  C   LIG    1       -1.921   1.219  -1.527  0.00  0.00    +0.262 A 
ATOM      3  O   LIG    1       -0.973   1.087  -2.298  0.00  0.00    -0.267 OA
ATOM      4  N   LIG    1       -3.194   1.313  -2.021  0.00  0.00    -0.318 N 
ATOM      5  H   LIG    1       -3.273   1.297  -3.035  0.00  0.00    +0.169 HD
ATOM      6  C   LIG    1       -4.329   1.414  -1.245  0.00  0.00    +0.124 A 
ATOM      7  C   LIG    1       -4.180   1.394   0.088  0.00  0.00    +0.046 A 
ATOM      8  C   LIG    1       -2.867   1.273   0.716  0.00  0.00    +0.032 A 
ENDROOT
BRANCH   1  11
ATOM      9  N   LIG    1        0.595   0.609  -0.245  0.00  0.00    -0.281 N 
ATOM     10  H   LIG    1        0.307   0.368  -1.193  0.00  0.00    +0.155 HD
ATOM     11  C   LIG    1       -0.347   1.243   0.544  0.00  0.00    +0.255 C 
ATOM     12  O   LIG    1       -0.104   1.793   1.613  0.00  0.00    -0.270 OA
BRANCH   9  15
ATOM     13  C   LIG    1        4.082  -0.495  -0.723  0.00  0.00    +0.039 A 
ATOM     14  C   LIG    1        2.733  -0.203  -0.955  0.00  0.00    +0.036 A 
ATOM     15  C   LIG    1        1.944   0.343   0.064  0.00  0.00    +0.034 A 
ATOM     16  C   LIG    1        2.520   0.568   1.318  0.00  0.00    +0.023 A 
ATOM     17  C   LIG    1        3.862   0.251   1.556  0.00  0.00    +0.003 A 
ATOM     18  C   LIG    1        4.646  -0.286   0.538  0.00  0.00    +0.013 A 
BRANCH  13  21
ATOM     19  C   LIG    1        6.497   0.843  -1.827  0.00  0.00    +0.132 C 
ATOM     20  N   LIG    1        6.102  -0.520  -2.158  0.00  0.00    -0.304 N 
ATOM     21  C   LIG    1        4.878  -1.094  -1.817  0.00  0.00    +0.246 C 
ATOM     22  O   LIG    1        4.418  -2.092  -2.369  0.00  0.00    -0.270 OA
ATOM     23  C   LIG    1        6.939  -1.212  -3.122  0.00  0.00    +0.132 C 
ENDBRANCH  13  21
ENDBRANCH   9  15
ENDBRANCH   1  11
BRANCH   6  24
ATOM     24  C   LIG    1       -5.669   1.533  -1.937  0.00  0.00    +0.432 C 
ATOM     25  F   LIG    1       -5.763   2.692  -2.634  0.00  0.00    -0.164 F 
ATOM     26  F   LIG    1       -5.850   0.524  -2.827  0.00  0.00    -0.164 F 
ATOM     27  F   LIG    1       -6.715   1.495  -1.075  0.00  0.00    -0.164 F 
ENDBRANCH   6  24
BRANCH   8  28
ATOM     28  S   LIG    1       -2.877   1.190   2.467  0.00  0.00    -0.086 S 
BRANCH  28  29
ATOM     29  C   LIG    1       -3.761  -0.362   2.726  0.00  0.00    +0.049 A 
ATOM     30  C   LIG    1       -5.073  -0.357   3.247  0.00  0.00    +0.056 A 
ATOM     31 CL   LIG    1       -5.921   1.104   3.644  0.00  0.00    -0.082 Cl
ATOM     32  C   LIG    1       -5.769  -1.553   3.467  0.00  0.00    +0.021 A 
ATOM     33  C   LIG    1       -5.172  -2.776   3.185  0.00  0.00    +0.003 A 
ATOM     34  C   LIG    1       -3.872  -2.806   2.689  0.00  0.00    +0.021 A 
ATOM     35  C   LIG    1       -3.168  -1.615   2.466  0.00  0.00    +0.056 A 
ATOM     36 CL   LIG    1       -1.551  -1.791   1.871  0.00  0.00    -0.082 Cl
ENDBRANCH  28  29
ENDBRANCH   8  28
TORSDOF 6