REMARK  Name = LIG000896
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.232  -0.665  -1.272  0.00  0.00    +0.127 A 
ATOM      2  N   LIG    1       -1.885  -1.203  -2.421  0.00  0.00    -0.212 NA
ATOM      3  C   LIG    1       -0.998  -2.237  -2.431  0.00  0.00    +0.173 A 
ATOM      4  N   LIG    1       -0.417  -2.748  -1.263  0.00  0.00    -0.199 N 
ATOM      5  N   LIG    1        0.428  -3.792  -1.554  0.00  0.00    -0.171 NA
ATOM      6  C   LIG    1        0.370  -3.918  -2.880  0.00  0.00    +0.152 A 
ATOM      7  C   LIG    1       -0.743  -2.187   0.002  0.00  0.00    +0.126 A 
ATOM      8  C   LIG    1       -0.485  -2.986  -3.460  0.00  0.00    +0.082 A 
ATOM      9 BR   LIG    1       -0.834  -2.840  -5.290  0.00  0.00    -0.045 Br
ATOM     10  C   LIG    1       -1.636  -1.178   0.018  0.00  0.00    +0.087 A 
ENDROOT
BRANCH   1  12
ATOM     11  C   LIG    1       -3.600   1.124  -0.091  0.00  0.00    +0.077 C 
ATOM     12  N   LIG    1       -3.163   0.392  -1.300  0.00  0.00    -0.312 N 
ATOM     13  C   LIG    1       -3.395   1.059  -2.599  0.00  0.00    +0.107 C 
ATOM     14  C   LIG    1       -4.739   1.764  -2.655  0.00  0.00    +0.019 C 
ATOM     15  C   LIG    1       -4.869   2.837  -1.588  0.00  0.00    +0.003 C 
ATOM     16  C   LIG    1       -3.987   2.584  -0.373  0.00  0.00    +0.022 C 
BRANCH  11  17
ATOM     17  C   LIG    1       -4.625   0.322   0.741  0.00  0.00    +0.050 C 
BRANCH  17  18
ATOM     18  C   LIG    1       -5.940  -0.051   0.077  0.00  0.00    +0.157 C 
BRANCH  18  19
ATOM     19  O   LIG    1       -6.813   1.066   0.050  0.00  0.00    -0.395 OA
ATOM     20  H   LIG    1       -7.634   0.773  -0.383  0.00  0.00    +0.209 HD
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH  11  17
ENDBRANCH   1  12
BRANCH   7  21
ATOM     21  N   LIG    1       -0.184  -2.662   1.202  0.00  0.00    -0.325 N 
ATOM     22  H   LIG    1       -0.424  -2.078   1.998  0.00  0.00    +0.148 HD
BRANCH  21  23
ATOM     23  C   LIG    1        1.141  -3.249   1.366  0.00  0.00    +0.138 C 
BRANCH  23  24
ATOM     24  C   LIG    1        2.192  -2.164   1.389  0.00  0.00    -0.030 A 
ATOM     25  C   LIG    1        2.455  -1.446   2.563  0.00  0.00    +0.006 A 
ATOM     26  C   LIG    1        3.409  -0.424   2.574  0.00  0.00    +0.008 A 
ATOM     27  C   LIG    1        4.115  -0.085   1.412  0.00  0.00    -0.022 A 
ATOM     28  C   LIG    1        3.850  -0.807   0.240  0.00  0.00    +0.008 A 
ATOM     29  C   LIG    1        2.898  -1.832   0.227  0.00  0.00    +0.006 A 
BRANCH  27  30
ATOM     30  C   LIG    1        5.129   0.988   1.432  0.00  0.00    -0.040 C 
ATOM     31  C   LIG    1        6.078   1.061   2.603  0.00  0.00    +0.063 C 
ATOM     32  C   LIG    1        7.299   1.916   2.260  0.00  0.00    +0.165 C 
ATOM     33  O   LIG    1        6.876   3.170   1.722  0.00  0.00    -0.375 OA
ATOM     34  C   LIG    1        6.231   3.013   0.455  0.00  0.00    +0.187 C 
ATOM     35  C   LIG    1        5.222   1.902   0.448  0.00  0.00    +0.005 C 
ENDBRANCH  27  30
ENDBRANCH  23  24
ENDBRANCH  21  23
ENDBRANCH   7  21
TORSDOF 8