REMARK  Name = BDB039142
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        5.787  -0.813   0.638  0.00  0.00    +0.403 C 
ATOM      2  N   LIG    1        4.821   0.137   0.359  0.00  0.00    -0.263 N 
ATOM      3  C   LIG    1        3.417  -0.240   0.215  0.00  0.00    +0.148 C 
ATOM      4  C   LIG    1        2.516   0.857  -0.290  0.00  0.00    +0.001 A 
ATOM      5  C   LIG    1        3.003   2.155  -0.573  0.00  0.00    -0.039 A 
ATOM      6  C   LIG    1        2.147   3.153  -1.061  0.00  0.00    +0.006 A 
ATOM      7  C   LIG    1        0.785   2.913  -1.262  0.00  0.00    +0.028 A 
ATOM      8  C   LIG    1        0.313   1.631  -0.962  0.00  0.00    +0.070 A 
ATOM      9  N   LIG    1       -0.938   1.050  -1.034  0.00  0.00    -0.321 N 
ATOM     10  C   LIG    1       -0.823  -0.258  -0.606  0.00  0.00    +0.114 A 
ATOM     11  N   LIG    1        0.425  -0.531  -0.279  0.00  0.00    -0.232 NA
ATOM     12  C   LIG    1        4.472   2.451  -0.398  0.00  0.00    +0.054 C 
ATOM     13  C   LIG    1        1.140   0.621  -0.489  0.00  0.00    +0.094 A 
ATOM     14  C   LIG    1        5.106   1.534   0.643  0.00  0.00    +0.116 C 
ATOM     15  O   LIG    1        6.941  -0.547   0.956  0.00  0.00    -0.226 OA
ENDROOT
BRANCH  10  16
ATOM     16  C   LIG    1       -1.953  -1.248  -0.521  0.00  0.00    +0.056 C 
ATOM     17  C   LIG    1       -1.963  -1.934   0.859  0.00  0.00    +0.026 C 
ATOM     18  C   LIG    1       -3.027  -3.035   0.984  0.00  0.00    +0.098 C 
ATOM     19  C   LIG    1       -2.968  -4.018  -0.189  0.00  0.00    +0.015 C 
ATOM     20  C   LIG    1       -2.958  -3.323  -1.550  0.00  0.00    +0.001 C 
ATOM     21  C   LIG    1       -1.844  -2.285  -1.645  0.00  0.00    +0.011 C 
BRANCH  18  22
ATOM     22  C   LIG    1       -4.423  -2.449   1.148  0.00  0.00    +0.308 C 
ATOM     23  O   LIG    1       -4.736  -1.299   0.880  0.00  0.00    -0.251 OA
BRANCH  22  24
ATOM     24  O   LIG    1       -5.317  -3.338   1.635  0.00  0.00    -0.480 OA
ATOM     25  H   LIG    1       -4.944  -4.220   1.827  0.00  0.00    +0.295 HD
ENDBRANCH  22  24
ENDBRANCH  18  22
ENDBRANCH  10  16
BRANCH   1  27
ATOM     26  C   LIG    1        6.285  -3.097   0.794  0.00  0.00    +0.282 C 
ATOM     27  O   LIG    1        5.315  -2.086   0.523  0.00  0.00    -0.454 OA
ENDBRANCH   1  27
BRANCH   9  28
ATOM     28  C   LIG    1       -2.127   1.711  -1.551  0.00  0.00    +0.178 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -2.732   2.653  -0.540  0.00  0.00    +0.063 A 
ATOM     30  N   LIG    1       -2.551   3.981  -0.757  0.00  0.00    -0.238 NA
ATOM     31  C   LIG    1       -3.078   4.831   0.149  0.00  0.00    +0.130 A 
ATOM     32 CL   LIG    1       -2.797   6.489  -0.186  0.00  0.00    -0.062 Cl
ATOM     33  C   LIG    1       -3.793   4.443   1.266  0.00  0.00    +0.040 A 
ATOM     34  C   LIG    1       -3.982   3.082   1.469  0.00  0.00    +0.005 A 
ATOM     35  C   LIG    1       -3.446   2.174   0.558  0.00  0.00    +0.025 A 
ENDBRANCH  28  29
ENDBRANCH   9  28
TORSDOF 6