REMARK  Name = LIG000941
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.418   1.037   0.211  0.00  0.00    +0.191 A 
ATOM      2  N   LIG    1       -3.128  -0.095   0.107  0.00  0.00    -0.218 NA
ATOM      3  C   LIG    1       -2.377  -1.170  -0.199  0.00  0.00    +0.118 A 
ATOM      4  C   LIG    1       -1.010  -1.110  -0.375  0.00  0.00    +0.124 A 
ATOM      5  N   LIG    1       -0.629  -2.377  -0.710  0.00  0.00    -0.272 N 
ATOM      6  H   LIG    1        0.301  -2.698  -0.954  0.00  0.00    +0.189 HD
ATOM      7  N   LIG    1       -1.639  -3.270  -0.725  0.00  0.00    -0.176 NA
ATOM      8  C   LIG    1       -0.329   0.085  -0.231  0.00  0.00    +0.149 A 
ATOM      9  C   LIG    1       -2.708  -2.526  -0.409  0.00  0.00    +0.092 A 
ATOM     10  N   LIG    1       -1.082   1.166   0.060  0.00  0.00    -0.205 NA
ENDROOT
BRANCH   9  11
ATOM     11  C   LIG    1       -4.156  -3.083  -0.331  0.00  0.00    +0.042 C 
ATOM     12  C   LIG    1       -4.916  -2.778   0.987  0.00  0.00    +0.010 C 
ATOM     13  C   LIG    1       -5.536  -4.185   0.866  0.00  0.00    +0.001 C 
ATOM     14  C   LIG    1       -4.286  -4.580   0.053  0.00  0.00    +0.010 C 
ENDBRANCH   9  11
BRANCH   8  15
ATOM     15  N   LIG    1        1.048   0.179  -0.391  0.00  0.00    -0.323 N 
ATOM     16  H   LIG    1        1.551  -0.633  -0.056  0.00  0.00    +0.148 HD
BRANCH  15  17
ATOM     17  C   LIG    1        1.641   1.438   0.039  0.00  0.00    +0.138 C 
BRANCH  17  18
ATOM     18  C   LIG    1        3.143   1.339  -0.099  0.00  0.00    -0.030 A 
ATOM     19  C   LIG    1        3.962   1.220   1.032  0.00  0.00    +0.007 A 
ATOM     20  C   LIG    1        5.352   1.112   0.901  0.00  0.00    +0.028 A 
ATOM     21  C   LIG    1        5.941   1.116  -0.370  0.00  0.00    +0.065 A 
ATOM     22  C   LIG    1        5.124   1.228  -1.504  0.00  0.00    +0.028 A 
ATOM     23  C   LIG    1        3.738   1.337  -1.368  0.00  0.00    +0.007 A 
BRANCH  21  24
ATOM     24  N   LIG    1        7.351   1.006  -0.533  0.00  0.00    -0.240 N 
ATOM     25  N   LIG    1        7.914   0.998  -1.771  0.00  0.00    -0.175 NA
ATOM     26  C   LIG    1        9.224   0.885  -1.551  0.00  0.00    +0.135 A 
ATOM     27  C   LIG    1        9.535   0.817  -0.187  0.00  0.00    +0.041 A 
ATOM     28  C   LIG    1        8.318   0.896   0.447  0.00  0.00    +0.114 A 
ENDBRANCH  21  24
ENDBRANCH  17  18
ENDBRANCH  15  17
ENDBRANCH   8  15
BRANCH   1  29
ATOM     29  S   LIG    1       -3.281   2.541   0.620  0.00  0.00    -0.085 S 
BRANCH  29  30
ATOM     30  C   LIG    1       -5.011   1.991   0.415  0.00  0.00    +0.092 C 
BRANCH  30  31
ATOM     31  C   LIG    1       -5.997   3.144   0.645  0.00  0.00    +0.089 C 
BRANCH  31  32
ATOM     32  N   LIG    1       -5.929   3.727   1.988  0.00  0.00    -0.329 NA
ATOM     33  H   LIG    1       -4.978   4.071   2.138  0.00  0.00    +0.118 HD
ATOM     34  H   LIG    1       -6.058   2.994   2.685  0.00  0.00    +0.118 HD
ENDBRANCH  31  32
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH   1  29
TORSDOF 9