REMARK  Name = BDB052501
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.839  -2.504   0.806  0.00  0.00    +0.073 A 
ATOM      2  C   LIG    1        0.550  -2.354   0.850  0.00  0.00    +0.108 A 
ATOM      3  C   LIG    1        1.412  -3.290   1.389  0.00  0.00    +0.180 A 
ATOM      4  N   LIG    1        2.712  -2.883   1.290  0.00  0.00    -0.208 NA
ATOM      5  C   LIG    1        2.681  -1.696   0.706  0.00  0.00    +0.141 A 
ATOM      6  N   LIG    1        0.995  -4.452   1.935  0.00  0.00    -0.233 NA
ATOM      7  C   LIG    1       -0.348  -4.612   1.909  0.00  0.00    +0.130 A 
ATOM      8  N   LIG    1        1.378  -1.351   0.423  0.00  0.00    -0.335 N 
ATOM      9  H   LIG    1        1.058  -0.508  -0.028  0.00  0.00    +0.167 HD
ATOM     10  C   LIG    1       -1.279  -3.711   1.380  0.00  0.00    +0.059 A 
ATOM     11 BR   LIG    1       -3.110  -4.203   1.489  0.00  0.00    -0.047 Br
ENDROOT
BRANCH   1  15
ATOM     12  N   LIG    1       -3.875   0.100  -0.806  0.00  0.00    -0.294 NA
ATOM     13  C   LIG    1       -3.873  -0.481   0.559  0.00  0.00    +0.103 C 
ATOM     14  C   LIG    1       -2.457  -0.714   1.138  0.00  0.00    +0.120 C 
ATOM     15  N   LIG    1       -1.596  -1.497   0.227  0.00  0.00    -0.325 N 
ATOM     16  C   LIG    1       -2.185  -1.816  -1.084  0.00  0.00    +0.120 C 
ATOM     17  C   LIG    1       -2.867  -0.558  -1.672  0.00  0.00    +0.103 C 
BRANCH  12  18
ATOM     18  C   LIG    1       -5.219   0.035  -1.415  0.00  0.00    +0.143 C 
BRANCH  18  23
ATOM     19  C   LIG    1       -7.880   3.841   0.730  0.00  0.00    +0.089 C 
ATOM     20  C   LIG    1       -7.282   2.602   0.204  0.00  0.00    +0.135 A 
ATOM     21  O   LIG    1       -7.927   1.444   0.506  0.00  0.00    -0.360 OA
ATOM     22  N   LIG    1       -7.246   0.377  -0.052  0.00  0.00    -0.082 NA
ATOM     23  C   LIG    1       -6.191   0.909  -0.685  0.00  0.00    +0.098 A 
ATOM     24  C   LIG    1       -6.173   2.318  -0.553  0.00  0.00    +0.072 A 
ENDBRANCH  18  23
ENDBRANCH  12  18
ENDBRANCH   1  15
BRANCH   5  25
ATOM     25  C   LIG    1        3.849  -0.867   0.388  0.00  0.00    +0.018 A 
ATOM     26  C   LIG    1        3.742   0.446  -0.093  0.00  0.00    +0.015 A 
ATOM     27  C   LIG    1        4.886   1.204  -0.385  0.00  0.00    +0.046 A 
ATOM     28  C   LIG    1        6.157   0.662  -0.200  0.00  0.00    +0.121 A 
ATOM     29  C   LIG    1        6.273  -0.642   0.280  0.00  0.00    +0.046 A 
ATOM     30  C   LIG    1        5.133  -1.397   0.573  0.00  0.00    +0.015 A 
BRANCH  28  31
ATOM     31  O   LIG    1        7.345   1.289  -0.448  0.00  0.00    -0.490 OA
BRANCH  31  32
ATOM     32  C   LIG    1        7.285   2.654  -0.877  0.00  0.00    +0.256 C 
BRANCH  32  33
ATOM     33  C   LIG    1        8.719   3.142  -1.063  0.00  0.00    +0.196 C 
BRANCH  33  34
ATOM     34  O   LIG    1        9.351   2.423  -2.122  0.00  0.00    -0.392 OA
ATOM     35  H   LIG    1        9.218   1.477  -1.922  0.00  0.00    +0.210 HD
ENDBRANCH  33  34
ENDBRANCH  32  33
ENDBRANCH  31  32
ENDBRANCH  28  31
ENDBRANCH   5  25
TORSDOF 8