REMARK  Name = BDB053691
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.005   0.612   0.360  0.00  0.00    +0.220 A 
ATOM      2  N   LIG    1       -1.533   1.723  -0.309  0.00  0.00    -0.264 N 
ATOM      3  C   LIG    1       -0.477   2.603  -0.568  0.00  0.00    +0.149 A 
ATOM      4  C   LIG    1        0.681   2.091   0.016  0.00  0.00    +0.039 A 
ATOM      5  C   LIG    1        1.858   2.866  -0.048  0.00  0.00    +0.059 A 
ATOM      6  C   LIG    1        1.794   4.086  -0.706  0.00  0.00    +0.136 A 
ATOM      7  C   LIG    1        0.593   4.489  -1.260  0.00  0.00    +0.158 A 
ATOM      8  N   LIG    1       -0.562   3.791  -1.213  0.00  0.00    -0.233 NA
ATOM      9  C   LIG    1        0.349   0.834   0.588  0.00  0.00    +0.108 A 
ENDROOT
BRANCH   9  10
ATOM     10  C   LIG    1        1.232  -0.047   1.338  0.00  0.00    +0.252 C 
ATOM     11  N   LIG    1        2.302  -0.616   0.653  0.00  0.00    -0.295 N 
ATOM     12  C   LIG    1        2.486  -0.590  -0.804  0.00  0.00    +0.123 C 
ATOM     13  C   LIG    1        3.198  -1.853  -1.323  0.00  0.00    +0.100 C 
ATOM     14  N   LIG    1        4.494  -2.138  -0.688  0.00  0.00    -0.313 NA
ATOM     15  H   LIG    1        5.251  -1.724  -1.232  0.00  0.00    +0.122 HD
ATOM     16  C   LIG    1        4.568  -1.638   0.695  0.00  0.00    +0.100 C 
ATOM     17  C   LIG    1        3.208  -1.492   1.397  0.00  0.00    +0.123 C 
ATOM     18  O   LIG    1        1.043  -0.243   2.536  0.00  0.00    -0.270 OA
ENDBRANCH   9  10
BRANCH   2  19
ATOM     19  C   LIG    1       -2.909   1.914  -0.687  0.00  0.00    +0.051 A 
ATOM     20  C   LIG    1       -3.946   1.310   0.041  0.00  0.00    +0.026 A 
ATOM     21  C   LIG    1       -5.281   1.493  -0.333  0.00  0.00    +0.002 A 
ATOM     22  C   LIG    1       -5.599   2.281  -1.434  0.00  0.00    +0.000 A 
ATOM     23  C   LIG    1       -4.582   2.892  -2.161  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1       -3.245   2.713  -1.790  0.00  0.00    +0.026 A 
ENDBRANCH   2  19
BRANCH   6  25
ATOM     25  O   LIG    1        2.884   4.896  -0.816  0.00  0.00    -0.505 OA
ATOM     26  H   LIG    1        3.616   4.512  -0.306  0.00  0.00    +0.292 HD
ENDBRANCH   6  25
BRANCH   1  27
ATOM     27  O   LIG    1       -1.781  -0.441   0.658  0.00  0.00    -0.438 OA
BRANCH  27  30
ATOM     28  C   LIG    1       -1.823  -2.200   2.896  0.00  0.00    +0.047 C 
ATOM     29  C   LIG    1       -1.322  -2.617   1.544  0.00  0.00    -0.008 A 
ATOM     30  C   LIG    1       -1.317  -1.721   0.464  0.00  0.00    +0.136 A 
ATOM     31  C   LIG    1       -0.914  -2.133  -0.808  0.00  0.00    +0.085 A 
ATOM     32  C   LIG    1       -0.472  -3.436  -0.988  0.00  0.00    +0.127 A 
ATOM     33  F   LIG    1       -0.060  -3.828  -2.201  0.00  0.00    -0.205 F 
ATOM     34  C   LIG    1       -0.445  -4.337   0.069  0.00  0.00    +0.039 A 
ATOM     35  C   LIG    1       -0.880  -3.932   1.332  0.00  0.00    +0.010 A 
ENDBRANCH  27  30
ENDBRANCH   1  27
TORSDOF 5