REMARK  Name = BDB020639
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.196  -0.328   0.714  0.00  0.00    +0.110 A 
ATOM      2  N   LIG    1       -2.892  -1.390   1.364  0.00  0.00    -0.303 N 
ATOM      3  C   LIG    1       -2.267  -2.337   2.178  0.00  0.00    +0.050 A 
ATOM      4  C   LIG    1       -3.214  -3.222   2.651  0.00  0.00    +0.043 A 
ATOM      5  C   LIG    1       -4.445  -2.810   2.118  0.00  0.00    +0.036 A 
ATOM      6 BR   LIG    1       -6.077  -3.667   2.445  0.00  0.00    -0.049 Br
ATOM      7  C   LIG    1       -0.863  -2.231   2.363  0.00  0.00    +0.039 A 
ATOM      8  C   LIG    1       -0.190  -1.239   1.750  0.00  0.00    +0.045 A 
ATOM      9  C   LIG    1       -4.241  -1.700   1.341  0.00  0.00    +0.108 A 
ATOM     10  C   LIG    1       -0.851  -0.245   0.896  0.00  0.00    +0.000 A 
ATOM     11  C   LIG    1        0.017   0.820   0.281  0.00  0.00    +0.048 C 
ENDROOT
BRANCH   8  12
ATOM     12  C   LIG    1        1.280  -1.230   1.980  0.00  0.00    +0.245 C 
ATOM     13  N   LIG    1        1.979  -1.842   0.972  0.00  0.00    -0.307 N 
ATOM     14  H   LIG    1        1.483  -2.164   0.148  0.00  0.00    +0.149 HD
ATOM     15  O   LIG    1        1.775  -0.713   2.972  0.00  0.00    -0.270 OA
BRANCH  13  16
ATOM     16  C   LIG    1        3.419  -1.778   0.881  0.00  0.00    +0.145 C 
BRANCH  16  17
ATOM     17  C   LIG    1        3.799  -0.627  -0.005  0.00  0.00    +0.037 A 
ATOM     18  C   LIG    1        3.580  -0.875  -1.470  0.00  0.00    +0.254 A 
ATOM     19  O   LIG    1        3.094  -1.923  -1.885  0.00  0.00    -0.268 OA
ATOM     20  N   LIG    1        3.934   0.136  -2.325  0.00  0.00    -0.326 N 
ATOM     21  H   LIG    1        3.772  -0.051  -3.307  0.00  0.00    +0.169 HD
ATOM     22  C   LIG    1        4.451   1.344  -1.929  0.00  0.00    +0.016 A 
ATOM     23  C   LIG    1        4.766   2.337  -3.003  0.00  0.00    +0.063 C 
ATOM     24  C   LIG    1        4.640   1.572  -0.622  0.00  0.00    +0.024 A 
ATOM     25  C   LIG    1        4.312   0.564   0.377  0.00  0.00    -0.039 A 
ATOM     26  C   LIG    1        4.577   0.987   1.796  0.00  0.00    +0.044 C 
ENDBRANCH  16  17
ENDBRANCH  13  16
ENDBRANCH   8  12
BRANCH   1  27
ATOM     27  N   LIG    1       -2.912   0.587  -0.086  0.00  0.00    -0.311 N 
BRANCH  27  28
ATOM     28  C   LIG    1       -3.393   0.164  -1.399  0.00  0.00    +0.102 C 
ATOM     29  C   LIG    1       -3.330   1.270  -2.481  0.00  0.00    +0.104 C 
ATOM     30  N   LIG    1       -2.888   0.241  -3.457  0.00  0.00    -0.312 NA
ATOM     31  H   LIG    1       -3.663  -0.225  -3.930  0.00  0.00    +0.122 HD
ATOM     32  C   LIG    1       -2.357  -0.543  -2.308  0.00  0.00    +0.104 C 
ENDBRANCH  27  28
BRANCH  27  34
ATOM     33  C   LIG    1       -2.944   2.864   0.861  0.00  0.00    +0.024 C 
ATOM     34  C   LIG    1       -3.750   1.604   0.586  0.00  0.00    +0.103 C 
ENDBRANCH  27  34
ENDBRANCH   1  27
TORSDOF 6