REMARK  Name = BDB003085
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.898  -1.342   0.637  0.00  0.00    +0.166 C 
ATOM      2  N   LIG    1       -1.664  -0.108   1.007  0.00  0.00    -0.165 NA
ATOM      3  C   LIG    1       -2.649  -0.458   2.054  0.00  0.00    +0.110 C 
ATOM      4  C   LIG    1       -2.875  -1.946   1.873  0.00  0.00    +0.019 C 
ATOM      5  C   LIG    1       -1.484  -2.443   1.536  0.00  0.00    +0.031 C 
ENDROOT
BRANCH   1   8
ATOM      6  N   LIG    1        1.149  -0.024   0.383  0.00  0.00    -0.284 N 
ATOM      7  H   LIG    1        0.480   0.632  -0.021  0.00  0.00    +0.155 HD
ATOM      8  C   LIG    1        0.622  -1.219   0.835  0.00  0.00    +0.236 C 
ATOM      9  O   LIG    1        1.278  -2.156   1.286  0.00  0.00    -0.274 OA
BRANCH   6  14
ATOM     10  C   LIG    1        4.852   0.167   0.919  0.00  0.00    +0.167 A 
ATOM     11  C   LIG    1        5.095   1.419   0.333  0.00  0.00    +0.204 A 
ATOM     12  C   LIG    1        4.046   2.192  -0.188  0.00  0.00    +0.167 A 
ATOM     13  C   LIG    1        2.749   1.674  -0.152  0.00  0.00    +0.073 A 
ATOM     14  C   LIG    1        2.491   0.410   0.402  0.00  0.00    +0.041 A 
ATOM     15  C   LIG    1        3.546  -0.336   0.935  0.00  0.00    +0.073 A 
BRANCH  10  17
ATOM     16  C   LIG    1        5.689  -1.564   2.322  0.00  0.00    +0.277 C 
ATOM     17  O   LIG    1        5.945  -0.497   1.417  0.00  0.00    -0.491 OA
ENDBRANCH  10  17
BRANCH  11  18
ATOM     18  O   LIG    1        6.373   1.935   0.340  0.00  0.00    -0.488 OA
ATOM     19  C   LIG    1        7.063   1.527  -0.839  0.00  0.00    +0.277 C 
ENDBRANCH  11  18
BRANCH  12  20
ATOM     20  O   LIG    1        4.391   3.409  -0.717  0.00  0.00    -0.491 OA
ATOM     21  C   LIG    1        3.336   4.264  -1.136  0.00  0.00    +0.277 C 
ENDBRANCH  12  20
ENDBRANCH   6  14
ENDBRANCH   1   8
BRANCH   2  22
ATOM     22  S   LIG    1       -2.126   0.967  -0.215  0.00  0.00    +0.064 S 
ATOM     23  O   LIG    1       -0.887   1.252  -0.925  0.00  0.00    -0.153 OA
ATOM     24  O   LIG    1       -2.862   2.067   0.365  0.00  0.00    -0.153 OA
BRANCH  22  25
ATOM     25  C   LIG    1       -3.156   0.051  -1.337  0.00  0.00    +0.131 A 
ATOM     26  C   LIG    1       -4.506  -0.169  -1.051  0.00  0.00    +0.097 A 
ATOM     27  C   LIG    1       -5.263  -0.859  -2.029  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1       -6.622  -1.103  -1.786  0.00  0.00    +0.011 A 
ATOM     29  C   LIG    1       -7.208  -0.671  -0.606  0.00  0.00    +0.020 A 
ATOM     30  C   LIG    1       -6.408  -0.013   0.299  0.00  0.00    +0.111 A 
ATOM     31  C   LIG    1       -4.677  -1.296  -3.228  0.00  0.00    +0.010 A 
ATOM     32  C   LIG    1       -3.336  -1.054  -3.489  0.00  0.00    +0.003 A 
ATOM     33  N   LIG    1       -5.092   0.225   0.100  0.00  0.00    -0.253 NA
ATOM     34  C   LIG    1       -2.575  -0.373  -2.549  0.00  0.00    +0.031 A 
ENDBRANCH  22  25
ENDBRANCH   2  22
TORSDOF 7