REMARK  Name = LIG000729
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.121   2.808  -0.686  0.00  0.00    +0.059 A 
ATOM      2  N   LIG    1       -0.593   1.701  -0.247  0.00  0.00    -0.229 NA
ATOM      3  C   LIG    1       -1.028   0.970  -1.257  0.00  0.00    +0.164 A 
ATOM      4  S   LIG    1       -0.605   1.620  -2.798  0.00  0.00    -0.060 S 
ATOM      5  C   LIG    1        0.218   2.918  -2.055  0.00  0.00    +0.072 A 
ENDROOT
BRANCH   3   6
ATOM      6  N   LIG    1       -1.763  -0.135  -1.018  0.00  0.00    -0.279 N 
ATOM      7  H   LIG    1       -2.128  -0.217  -0.075  0.00  0.00    +0.155 HD
BRANCH   6   8
ATOM      8  C   LIG    1       -2.353  -1.109  -1.810  0.00  0.00    +0.125 A 
ATOM      9  N   LIG    1       -3.310  -1.821  -1.173  0.00  0.00    -0.228 NA
ATOM     10  C   LIG    1       -3.973  -2.815  -1.836  0.00  0.00    +0.146 A 
ATOM     11  C   LIG    1       -3.685  -3.127  -3.160  0.00  0.00    +0.032 A 
ATOM     12  C   LIG    1       -2.691  -2.410  -3.808  0.00  0.00    +0.005 A 
ATOM     13  C   LIG    1       -2.018  -1.397  -3.125  0.00  0.00    +0.044 A 
BRANCH  10  14
ATOM     14  C   LIG    1       -5.060  -3.600  -1.116  0.00  0.00    +0.434 C 
ATOM     15  F   LIG    1       -6.288  -3.434  -1.690  0.00  0.00    -0.164 F 
ATOM     16  F   LIG    1       -5.217  -3.273   0.197  0.00  0.00    -0.164 F 
ATOM     17  F   LIG    1       -4.830  -4.947  -1.137  0.00  0.00    -0.164 F 
ENDBRANCH  10  14
ENDBRANCH   6   8
ENDBRANCH   3   6
BRANCH   1  18
ATOM     18  C   LIG    1        0.697   3.730   0.337  0.00  0.00    +0.152 C 
BRANCH  18  21
ATOM     19  N   LIG    1        1.681   1.894   1.566  0.00  0.00    -0.264 N 
ATOM     20  H   LIG    1        0.793   1.440   1.369  0.00  0.00    +0.157 HD
ATOM     21  C   LIG    1        1.921   3.134   1.015  0.00  0.00    +0.224 C 
ATOM     22  O   LIG    1        2.966   3.777   1.067  0.00  0.00    -0.275 OA
BRANCH  19  26
ATOM     23  C   LIG    1        5.675  -0.186   4.157  0.00  0.00    +0.053 C 
ATOM     24  C   LIG    1        4.385   0.111   3.487  0.00  0.00    +0.008 A 
ATOM     25  S   LIG    1        4.120   1.611   2.703  0.00  0.00    -0.057 S 
ATOM     26  C   LIG    1        2.551   1.109   2.272  0.00  0.00    +0.165 A 
ATOM     27  N   LIG    1        2.204  -0.092   2.676  0.00  0.00    -0.233 NA
ATOM     28  C   LIG    1        3.252  -0.667   3.369  0.00  0.00    +0.124 A 
ENDBRANCH  19  26
ENDBRANCH  18  21
ENDBRANCH   1  18
TORSDOF 6