REMARK  Name = BDB052496
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1 BR   LIG    1       -5.135   3.751   0.388  0.00  0.00    -0.047 Br
ATOM      2  C   LIG    1       -3.291   3.391   0.665  0.00  0.00    +0.059 A 
ATOM      3  C   LIG    1       -2.729   2.108   0.534  0.00  0.00    +0.073 A 
ATOM      4  C   LIG    1       -1.352   2.090   0.771  0.00  0.00    +0.108 A 
ATOM      5  C   LIG    1       -0.610   3.206   1.110  0.00  0.00    +0.180 A 
ATOM      6  N   LIG    1        0.707   2.892   1.286  0.00  0.00    -0.208 NA
ATOM      7  C   LIG    1        0.809   1.592   1.056  0.00  0.00    +0.141 A 
ATOM      8  N   LIG    1       -1.147   4.437   1.243  0.00  0.00    -0.233 NA
ATOM      9  N   LIG    1       -0.429   1.078   0.741  0.00  0.00    -0.335 N 
ATOM     10  H   LIG    1       -0.650   0.120   0.518  0.00  0.00    +0.167 HD
ATOM     11  C   LIG    1       -2.479   4.477   1.009  0.00  0.00    +0.130 A 
ENDROOT
BRANCH   3  12
ATOM     12  N   LIG    1       -3.361   0.918   0.212  0.00  0.00    -0.325 N 
ATOM     13  C   LIG    1       -4.221   0.345   1.261  0.00  0.00    +0.120 C 
ATOM     14  C   LIG    1       -4.736  -1.044   0.814  0.00  0.00    +0.103 C 
ATOM     15  N   LIG    1       -5.450  -1.082  -0.484  0.00  0.00    -0.294 NA
ATOM     16  C   LIG    1       -5.302   0.199  -1.218  0.00  0.00    +0.103 C 
ATOM     17  C   LIG    1       -3.874   0.793  -1.169  0.00  0.00    +0.120 C 
BRANCH  15  18
ATOM     18  C   LIG    1       -6.871  -1.427  -0.294  0.00  0.00    +0.140 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -7.542  -1.691  -1.612  0.00  0.00    +0.062 A 
ATOM     20  N   LIG    1       -8.454  -0.762  -2.102  0.00  0.00    -0.251 NA
ATOM     21  C   LIG    1       -8.923  -1.173  -3.260  0.00  0.00    +0.156 A 
ATOM     22  S   LIG    1       -8.318  -2.670  -3.833  0.00  0.00    -0.084 S 
ATOM     23  C   LIG    1       -7.347  -2.792  -2.427  0.00  0.00    +0.071 A 
ENDBRANCH  18  19
ENDBRANCH  15  18
ENDBRANCH   3  12
BRANCH   7  24
ATOM     24  C   LIG    1        2.045   0.803   1.124  0.00  0.00    +0.017 A 
ATOM     25  C   LIG    1        3.239   1.437   1.498  0.00  0.00    +0.012 A 
ATOM     26  C   LIG    1        4.440   0.727   1.578  0.00  0.00    +0.005 A 
ATOM     27  C   LIG    1        4.479  -0.641   1.280  0.00  0.00    -0.033 A 
ATOM     28  C   LIG    1        3.292  -1.281   0.907  0.00  0.00    +0.005 A 
ATOM     29  C   LIG    1        2.089  -0.568   0.829  0.00  0.00    +0.012 A 
BRANCH  27  30
ATOM     30  C   LIG    1        5.779  -1.412   1.376  0.00  0.00    +0.119 C 
BRANCH  30  31
ATOM     31  N   LIG    1        6.839  -0.875   0.507  0.00  0.00    -0.294 NA
ATOM     32  C   LIG    1        8.132  -1.522   0.817  0.00  0.00    +0.113 C 
ATOM     33  C   LIG    1        9.246  -1.024  -0.117  0.00  0.00    +0.175 C 
ATOM     34  O   LIG    1        8.913  -1.267  -1.490  0.00  0.00    -0.377 OA
ATOM     35  C   LIG    1        7.687  -0.601  -1.819  0.00  0.00    +0.175 C 
ATOM     36  C   LIG    1        6.534  -1.085  -0.925  0.00  0.00    +0.113 C 
ENDBRANCH  30  31
ENDBRANCH  27  30
ENDBRANCH   7  24
TORSDOF 6