REMARK  Name = LIG001985
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.091   0.089   0.294  0.00  0.00    +0.113 A 
ATOM      2  N   LIG    1        0.808  -0.250  -1.002  0.00  0.00    -0.129 NA
ATOM      3  N   LIG    1       -0.510  -0.280  -1.143  0.00  0.00    -0.064 NA
ATOM      4  N   LIG    1       -1.050   0.039   0.049  0.00  0.00    -0.239 N 
ATOM      5  C   LIG    1       -0.085   0.267   0.986  0.00  0.00    +0.139 A 
ENDROOT
BRANCH   4   6
ATOM      6  C   LIG    1       -2.491   0.050   0.233  0.00  0.00    +0.195 C 
ATOM      7  C   LIG    1       -3.086   1.339  -0.306  0.00  0.00    +0.244 C 
ATOM      8  O   LIG    1       -2.559   2.440  -0.162  0.00  0.00    -0.273 OA
ATOM      9  N   LIG    1       -4.333   1.248  -0.883  0.00  0.00    -0.255 N 
ATOM     10  H   LIG    1       -4.731   2.122  -1.203  0.00  0.00    +0.158 HD
ATOM     11  C   LIG    1       -5.216   0.202  -0.788  0.00  0.00    +0.219 C 
ATOM     12  O   LIG    1       -6.396   0.337  -1.093  0.00  0.00    -0.275 OA
ATOM     13  C   LIG    1       -4.677  -1.077  -0.193  0.00  0.00    +0.099 C 
ATOM     14  C   LIG    1       -3.172  -1.175  -0.384  0.00  0.00    +0.045 C 
ENDBRANCH   4   6
BRANCH   1  18
ATOM     15  C   LIG    1        4.806   0.144   0.551  0.00  0.00    +0.159 A 
ATOM     16  S   LIG    1        4.563   0.574   2.196  0.00  0.00    -0.060 S 
ATOM     17  C   LIG    1        2.862   0.542   2.038  0.00  0.00    +0.059 A 
ATOM     18  C   LIG    1        2.469   0.208   0.762  0.00  0.00    +0.014 A 
ATOM     19  C   LIG    1        3.591  -0.019  -0.092  0.00  0.00    +0.064 A 
BRANCH  15  21
ATOM     20  C   LIG    1        6.232  -0.315  -1.255  0.00  0.00    +0.277 C 
ATOM     21  O   LIG    1        6.066   0.025   0.115  0.00  0.00    -0.489 OA
ENDBRANCH  15  21
ENDBRANCH   1  18
TORSDOF 3