REMARK  Name = LIG000587
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.738   0.313  -1.021  0.00  0.00    +0.127 A 
ATOM      2  N   LIG    1       -1.500   1.524  -1.468  0.00  0.00    -0.212 NA
ATOM      3  C   LIG    1       -0.424   1.729  -2.278  0.00  0.00    +0.173 A 
ATOM      4  N   LIG    1        0.449   0.699  -2.653  0.00  0.00    -0.199 N 
ATOM      5  N   LIG    1        1.441   1.176  -3.476  0.00  0.00    -0.171 NA
ATOM      6  C   LIG    1        1.184   2.478  -3.601  0.00  0.00    +0.152 A 
ATOM      7  C   LIG    1        0.228  -0.630  -2.196  0.00  0.00    +0.126 A 
ATOM      8  C   LIG    1        0.055   2.863  -2.884  0.00  0.00    +0.082 A 
ATOM      9 BR   LIG    1       -0.628   4.600  -2.805  0.00  0.00    -0.045 Br
ATOM     10  C   LIG    1       -0.846  -0.841  -1.410  0.00  0.00    +0.087 A 
ENDROOT
BRANCH   1  12
ATOM     11  C   LIG    1       -3.905   1.164  -0.119  0.00  0.00    +0.077 C 
ATOM     12  N   LIG    1       -2.842   0.120  -0.178  0.00  0.00    -0.312 N 
ATOM     13  C   LIG    1       -3.117  -1.160   0.482  0.00  0.00    +0.107 C 
ATOM     14  C   LIG    1       -4.021  -1.005   1.699  0.00  0.00    +0.019 C 
ATOM     15  C   LIG    1       -5.347  -0.331   1.366  0.00  0.00    +0.003 C 
ATOM     16  C   LIG    1       -5.273   0.493   0.086  0.00  0.00    +0.022 C 
BRANCH  11  17
ATOM     17  C   LIG    1       -3.540   2.223   0.942  0.00  0.00    +0.050 C 
BRANCH  17  18
ATOM     18  C   LIG    1       -4.612   3.277   1.192  0.00  0.00    +0.157 C 
BRANCH  18  19
ATOM     19  O   LIG    1       -5.046   3.855  -0.028  0.00  0.00    -0.395 OA
ATOM     20  H   LIG    1       -5.599   4.623   0.195  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        1.063  -1.701  -2.563  0.00  0.00    -0.325 N 
ATOM     22  H   LIG    1        0.840  -2.555  -2.060  0.00  0.00    +0.148 HD
BRANCH  21  23
ATOM     23  C   LIG    1        2.486  -1.628  -2.870  0.00  0.00    +0.138 C 
BRANCH  23  24
ATOM     24  C   LIG    1        3.292  -1.583  -1.594  0.00  0.00    -0.030 A 
ATOM     25  C   LIG    1        3.696  -0.359  -1.049  0.00  0.00    +0.006 A 
ATOM     26  C   LIG    1        4.422  -0.316   0.146  0.00  0.00    +0.012 A 
ATOM     27  C   LIG    1        4.762  -1.492   0.830  0.00  0.00    +0.017 A 
ATOM     28  C   LIG    1        4.350  -2.715   0.282  0.00  0.00    +0.012 A 
ATOM     29  C   LIG    1        3.621  -2.762  -0.913  0.00  0.00    +0.006 A 
BRANCH  27  30
ATOM     30  C   LIG    1        5.522  -1.453   2.078  0.00  0.00    +0.135 A 
ATOM     31  O   LIG    1        5.856  -0.212   2.550  0.00  0.00    -0.463 OA
ATOM     32  C   LIG    1        6.551  -0.386   3.702  0.00  0.00    +0.196 A 
ATOM     33  C   LIG    1        6.674  -1.723   3.991  0.00  0.00    +0.042 A 
ATOM     34  C   LIG    1        6.012  -2.413   2.946  0.00  0.00    +0.050 A 
ENDBRANCH  27  30
ENDBRANCH  23  24
ENDBRANCH  21  23
ENDBRANCH   7  21
TORSDOF 8