REMARK  Name = BDB022738
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.790  -3.312   0.660  0.00  0.00    +0.167 A 
ATOM      2  N   LIG    1       -0.187  -3.795   1.801  0.00  0.00    -0.125 NA
ATOM      3  N   LIG    1        1.128  -3.757   1.636  0.00  0.00    -0.065 NA
ATOM      4  N   LIG    1        1.365  -3.248   0.417  0.00  0.00    -0.247 N 
ATOM      5  C   LIG    1        0.202  -2.971  -0.242  0.00  0.00    +0.143 A 
ENDROOT
BRANCH   1   8
ATOM      6  N   LIG    1       -2.689  -2.697  -0.674  0.00  0.00    -0.306 N 
ATOM      7  H   LIG    1       -2.021  -2.305  -1.323  0.00  0.00    +0.149 HD
ATOM      8  C   LIG    1       -2.243  -3.212   0.527  0.00  0.00    +0.266 C 
ATOM      9  O   LIG    1       -3.014  -3.551   1.420  0.00  0.00    -0.268 OA
BRANCH   6  10
ATOM     10  C   LIG    1       -4.080  -2.365  -0.895  0.00  0.00    +0.144 C 
BRANCH  10  14
ATOM     11  C   LIG    1       -3.782   1.428  -1.196  0.00  0.00    +0.156 A 
ATOM     12  C   LIG    1       -3.609   0.048  -1.367  0.00  0.00    +0.171 A 
ATOM     13  F   LIG    1       -2.695  -0.387  -2.254  0.00  0.00    -0.201 F 
ATOM     14  C   LIG    1       -4.346  -0.904  -0.642  0.00  0.00    +0.027 A 
ATOM     15  C   LIG    1       -5.302  -0.430   0.262  0.00  0.00    +0.049 A 
ATOM     16 CL   LIG    1       -6.310  -1.486   1.184  0.00  0.00    -0.083 Cl
ATOM     17  C   LIG    1       -5.488   0.946   0.442  0.00  0.00    +0.024 A 
ATOM     18  C   LIG    1       -4.731   1.873  -0.280  0.00  0.00    +0.050 A 
BRANCH  11  20
ATOM     19  C   LIG    1       -3.078   3.630  -1.770  0.00  0.00    +0.277 C 
ATOM     20  O   LIG    1       -2.982   2.225  -1.968  0.00  0.00    -0.492 OA
ENDBRANCH  11  20
ENDBRANCH  10  14
ENDBRANCH   6  10
ENDBRANCH   1   8
BRANCH   4  21
ATOM     21  C   LIG    1        2.726  -3.078  -0.057  0.00  0.00    +0.180 C 
BRANCH  21  22
ATOM     22  C   LIG    1        3.130  -1.624  -0.072  0.00  0.00    -0.025 A 
ATOM     23  C   LIG    1        3.255  -0.904   1.125  0.00  0.00    +0.015 A 
ATOM     24  C   LIG    1        3.626   0.453   1.116  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1        3.885   1.112  -0.102  0.00  0.00    +0.071 A 
ATOM     26  N   LIG    1        4.243   2.407  -0.160  0.00  0.00    -0.252 NA
ATOM     27  C   LIG    1        4.358   3.101   0.998  0.00  0.00    +0.039 A 
ATOM     28  C   LIG    1        4.120   2.530   2.241  0.00  0.00    +0.023 A 
ATOM     29  C   LIG    1        4.760   4.542   0.897  0.00  0.00    +0.065 C 
ATOM     30  C   LIG    1        3.761   0.385  -1.277  0.00  0.00    +0.028 A 
ATOM     31  C   LIG    1        3.750   1.191   2.298  0.00  0.00    +0.012 A 
ATOM     32  C   LIG    1        3.390  -0.965  -1.277  0.00  0.00    +0.007 A 
ENDBRANCH  21  22
ENDBRANCH   4  21
TORSDOF 6