REMARK  Name = LIG001729
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.795  -4.447   0.458  0.00  0.00    -0.216 N 
ATOM      2  H   LIG    1       -0.610  -4.978  -0.391  0.00  0.00    +0.174 HD
ENDROOT
BRANCH   1   3
ATOM      3  C   LIG    1        0.079  -3.373   0.784  0.00  0.00    +0.048 A 
ATOM      4  C   LIG    1        0.639  -2.619  -0.256  0.00  0.00    +0.030 A 
ATOM      5  C   LIG    1        1.400  -1.514   0.082  0.00  0.00    -0.016 A 
ATOM      6  C   LIG    1        2.094  -0.528  -0.797  0.00  0.00    +0.144 C 
ATOM      7  N   LIG    1        2.602   0.448   0.156  0.00  0.00    -0.282 N 
ATOM      8  C   LIG    1        2.424   0.034   1.468  0.00  0.00    +0.248 C 
ATOM      9  O   LIG    1        2.845   0.542   2.488  0.00  0.00    -0.270 OA
ATOM     10  C   LIG    1        1.608  -1.184   1.420  0.00  0.00    +0.042 A 
ATOM     11  C   LIG    1        1.081  -1.922   2.462  0.00  0.00    +0.015 A 
ATOM     12  C   LIG    1        0.299  -3.030   2.131  0.00  0.00    +0.025 A 
BRANCH   7  13
ATOM     13  C   LIG    1        3.531   1.496  -0.256  0.00  0.00    +0.163 C 
ATOM     14  C   LIG    1        4.985   1.003  -0.191  0.00  0.00    +0.240 C 
ATOM     15  O   LIG    1        5.312  -0.167  -0.385  0.00  0.00    -0.273 OA
ATOM     16  N   LIG    1        5.944   1.975  -0.021  0.00  0.00    -0.255 N 
ATOM     17  H   LIG    1        6.902   1.654  -0.013  0.00  0.00    +0.158 HD
ATOM     18  C   LIG    1        5.766   3.335   0.029  0.00  0.00    +0.219 C 
ATOM     19  O   LIG    1        6.728   4.098   0.043  0.00  0.00    -0.275 OA
ATOM     20  C   LIG    1        4.342   3.836  -0.028  0.00  0.00    +0.098 C 
ATOM     21  C   LIG    1        3.371   2.803   0.520  0.00  0.00    +0.041 C 
ENDBRANCH   7  13
ENDBRANCH   1   3
BRANCH   1  22
ATOM     22  S   LIG    1       -2.455  -4.255   0.733  0.00  0.00    +0.072 S 
ATOM     23  O   LIG    1       -2.688  -4.033   2.143  0.00  0.00    -0.150 OA
ATOM     24  O   LIG    1       -3.107  -5.332   0.018  0.00  0.00    -0.150 OA
BRANCH  22  31
ATOM     25  C   LIG    1       -1.423   1.493   0.471  0.00  0.00    +0.016 C 
ATOM     26  C   LIG    1       -2.897   1.047   0.562  0.00  0.00    +0.000 C 
ATOM     27  C   LIG    1       -3.039  -0.315  -0.115  0.00  0.00    -0.018 A 
ATOM     28  C   LIG    1       -3.345  -0.375  -1.486  0.00  0.00    +0.037 A 
ATOM     29  C   LIG    1       -3.400  -1.595  -2.168  0.00  0.00    +0.025 A 
ATOM     30  C   LIG    1       -3.150  -2.785  -1.488  0.00  0.00    +0.030 A 
ATOM     31  C   LIG    1       -2.826  -2.740  -0.132  0.00  0.00    +0.109 A 
ATOM     32  N   LIG    1       -3.567   0.800  -2.208  0.00  0.00    -0.285 N 
ATOM     33  H   LIG    1       -3.644   0.774  -3.217  0.00  0.00    +0.155 HD
ATOM     34  C   LIG    1       -3.692   2.037  -1.644  0.00  0.00    +0.218 C 
ATOM     35  O   LIG    1       -3.799   3.042  -2.343  0.00  0.00    -0.275 OA
ATOM     36  C   LIG    1       -2.785  -1.521   0.558  0.00  0.00    +0.034 A 
ATOM     37  C   LIG    1       -3.802   2.076  -0.141  0.00  0.00    +0.107 C 
ATOM     38  C   LIG    1       -3.307   1.023   2.050  0.00  0.00    +0.016 C 
ENDBRANCH  22  31
ENDBRANCH   1  22
TORSDOF 4