REMARK  Name = BDB022046
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -5.632  -1.807  -0.674  0.00  0.00    +0.053 C 
ATOM      2  C   LIG    1       -4.516  -0.775  -0.577  0.00  0.00    +0.188 C 
ATOM      3  O   LIG    1       -5.129   0.506  -0.393  0.00  0.00    -0.486 OA
ATOM      4  C   LIG    1       -4.210   1.491  -0.120  0.00  0.00    +0.142 A 
ATOM      5  C   LIG    1       -2.916   1.249   0.387  0.00  0.00    +0.080 A 
ATOM      6  C   LIG    1       -2.066   2.351   0.559  0.00  0.00    +0.027 A 
ATOM      7  C   LIG    1       -2.508   3.652   0.292  0.00  0.00    +0.002 A 
ATOM      8  C   LIG    1       -3.804   3.874  -0.163  0.00  0.00    +0.004 A 
ATOM      9  N   LIG    1       -2.500  -0.097   0.663  0.00  0.00    -0.248 N 
ATOM     10  C   LIG    1       -1.364  -0.404   1.419  0.00  0.00    +0.309 C 
ATOM     11  N   LIG    1       -0.848  -1.693   1.205  0.00  0.00    -0.285 N 
ATOM     12  C   LIG    1       -0.587  -2.127  -0.168  0.00  0.00    +0.110 C 
ATOM     13  C   LIG    1        0.790  -1.640  -0.619  0.00  0.00    +0.032 C 
ATOM     14  C   LIG    1        1.882  -2.098   0.362  0.00  0.00    +0.078 C 
ATOM     15  C   LIG    1        1.541  -1.733   1.815  0.00  0.00    +0.032 C 
ATOM     16  C   LIG    1        0.128  -2.189   2.171  0.00  0.00    +0.110 C 
ATOM     17  O   LIG    1       -0.828   0.360   2.219  0.00  0.00    -0.252 OA
ATOM     18  C   LIG    1       -4.655   2.792  -0.370  0.00  0.00    +0.047 A 
ATOM     19  C   LIG    1       -3.584  -1.085   0.587  0.00  0.00    +0.159 C 
ENDROOT
BRANCH  14  20
ATOM     20  C   LIG    1        3.252  -1.565  -0.051  0.00  0.00    +0.220 C 
ATOM     21  N   LIG    1        3.368  -0.189   0.005  0.00  0.00    -0.285 N 
ATOM     22  H   LIG    1        2.559   0.326   0.332  0.00  0.00    +0.155 HD
ATOM     23  O   LIG    1        4.126  -2.351  -0.405  0.00  0.00    -0.275 OA
BRANCH  21  24
ATOM     24  C   LIG    1        4.493   0.597  -0.324  0.00  0.00    +0.035 A 
ATOM     25  C   LIG    1        5.701   0.079  -0.795  0.00  0.00    +0.043 A 
ATOM     26  C   LIG    1        6.760   0.939  -1.096  0.00  0.00    +0.043 A 
ATOM     27 CL   LIG    1        8.248   0.294  -1.678  0.00  0.00    -0.083 Cl
ATOM     28  C   LIG    1        6.630   2.316  -0.932  0.00  0.00    +0.020 A 
ATOM     29  C   LIG    1        5.429   2.841  -0.463  0.00  0.00    +0.003 A 
ATOM     30  C   LIG    1        4.367   1.984  -0.162  0.00  0.00    +0.023 A 
ENDBRANCH  21  24
ENDBRANCH  14  20
TORSDOF 2