REMARK  Name = BDB052845
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.316  -0.162  -1.003  0.00  0.00    +0.219 A 
ATOM      2  N   LIG    1       -0.999   1.053  -0.919  0.00  0.00    -0.280 N 
ATOM      3  C   LIG    1       -0.064   2.089  -0.803  0.00  0.00    +0.058 A 
ATOM      4  C   LIG    1        1.208   1.523  -0.941  0.00  0.00    +0.016 A 
ATOM      5  C   LIG    1        2.340   2.369  -0.952  0.00  0.00    +0.011 A 
ATOM      6  C   LIG    1        2.185   3.749  -0.810  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1        0.918   4.299  -0.686  0.00  0.00    +0.002 A 
ATOM      8  C   LIG    1       -0.221   3.488  -0.698  0.00  0.00    +0.027 A 
ATOM      9  C   LIG    1        1.041   0.114  -1.077  0.00  0.00    +0.106 A 
ENDROOT
BRANCH   9  10
ATOM     10  C   LIG    1        2.069  -0.890  -1.305  0.00  0.00    +0.252 C 
ATOM     11  N   LIG    1        3.053  -1.058  -0.333  0.00  0.00    -0.295 N 
ATOM     12  C   LIG    1        4.150  -1.979  -0.634  0.00  0.00    +0.123 C 
ATOM     13  C   LIG    1        5.021  -2.310   0.590  0.00  0.00    +0.100 C 
ATOM     14  N   LIG    1        5.496  -1.122   1.313  0.00  0.00    -0.313 NA
ATOM     15  H   LIG    1        5.879  -1.401   2.215  0.00  0.00    +0.122 HD
ATOM     16  C   LIG    1        4.443  -0.110   1.495  0.00  0.00    +0.100 C 
ATOM     17  C   LIG    1        3.033  -0.518   1.028  0.00  0.00    +0.123 C 
ATOM     18  O   LIG    1        2.073  -1.546  -2.346  0.00  0.00    -0.270 OA
ENDBRANCH   9  10
BRANCH   2  19
ATOM     19  C   LIG    1       -2.408   1.241  -1.019  0.00  0.00    +0.050 A 
ATOM     20  C   LIG    1       -3.076   2.078  -0.118  0.00  0.00    +0.026 A 
ATOM     21  C   LIG    1       -4.456   2.255  -0.229  0.00  0.00    +0.002 A 
ATOM     22  C   LIG    1       -5.167   1.604  -1.237  0.00  0.00    +0.000 A 
ATOM     23  C   LIG    1       -4.501   0.772  -2.136  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1       -3.122   0.588  -2.030  0.00  0.00    +0.026 A 
ENDBRANCH   2  19
BRANCH   1  25
ATOM     25  O   LIG    1       -0.893  -1.373  -1.027  0.00  0.00    -0.435 OA
BRANCH  25  28
ATOM     26  C   LIG    1       -0.700  -0.920   1.960  0.00  0.00    +0.047 C 
ATOM     27  C   LIG    1       -1.849  -1.565   1.245  0.00  0.00    -0.005 A 
ATOM     28  C   LIG    1       -1.881  -1.761  -0.147  0.00  0.00    +0.168 A 
ATOM     29  C   LIG    1       -2.950  -2.465  -0.718  0.00  0.00    +0.166 A 
ATOM     30  F   LIG    1       -2.969  -2.703  -2.039  0.00  0.00    -0.202 F 
ATOM     31  C   LIG    1       -4.020  -2.909   0.050  0.00  0.00    +0.042 A 
ATOM     32  C   LIG    1       -4.026  -2.666   1.418  0.00  0.00    +0.003 A 
ATOM     33  C   LIG    1       -2.948  -2.004   2.010  0.00  0.00    +0.007 A 
ENDBRANCH  25  28
ENDBRANCH   1  25
TORSDOF 4