REMARK  Name = BDB049862
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.444  -0.260   0.375  0.00  0.00    +0.001 A 
ATOM      2  C   LIG    1        1.120  -1.651   0.435  0.00  0.00    +0.007 A 
ATOM      3  C   LIG    1       -0.089  -1.831  -0.250  0.00  0.00    +0.050 A 
ATOM      4  C   LIG    1       -0.682  -3.098  -0.387  0.00  0.00    +0.026 A 
ATOM      5  C   LIG    1       -0.036  -4.197   0.185  0.00  0.00    +0.002 A 
ATOM      6  C   LIG    1        1.163  -4.044   0.871  0.00  0.00    +0.001 A 
ATOM      7  N   LIG    1       -0.488  -0.583  -0.689  0.00  0.00    -0.342 N 
ATOM      8  C   LIG    1        1.750  -2.782   1.002  0.00  0.00    +0.010 A 
ATOM      9  C   LIG    1        0.430   0.368  -0.312  0.00  0.00    +0.095 A 
ENDROOT
BRANCH   1  14
ATOM     10  O   LIG    1        4.873   4.304  -1.180  0.00  0.00    -0.262 OA
ATOM     11  C   LIG    1        4.482   3.379  -0.489  0.00  0.00    +0.283 C 
ATOM     12  S   LIG    1        3.103   2.372  -0.874  0.00  0.00    -0.026 S 
ATOM     13  C   LIG    1        3.295   1.418   0.549  0.00  0.00    +0.080 C 
ATOM     14  C   LIG    1        2.584   0.363   0.971  0.00  0.00    +0.030 C 
ATOM     15  C   LIG    1        4.471   1.906   1.318  0.00  0.00    +0.258 C 
ATOM     16  O   LIG    1        4.883   1.431   2.364  0.00  0.00    -0.269 OA
ATOM     17  N   LIG    1        5.034   2.970   0.680  0.00  0.00    -0.243 N 
ATOM     18  H   LIG    1        5.847   3.431   1.054  0.00  0.00    +0.159 HD
ENDBRANCH   1  14
BRANCH   7  19
ATOM     19  C   LIG    1       -1.684  -0.289  -1.472  0.00  0.00    +0.157 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -2.754   0.375  -0.638  0.00  0.00    -0.028 A 
ATOM     21  C   LIG    1       -3.105   1.714  -0.869  0.00  0.00    +0.007 A 
ATOM     22  C   LIG    1       -4.095   2.331  -0.101  0.00  0.00    +0.020 A 
ATOM     23  C   LIG    1       -4.741   1.614   0.903  0.00  0.00    +0.041 A 
ATOM     24 CL   LIG    1       -5.960   2.375   1.849  0.00  0.00    -0.084 Cl
ATOM     25  C   LIG    1       -4.405   0.284   1.146  0.00  0.00    +0.020 A 
ATOM     26  C   LIG    1       -3.416  -0.334   0.378  0.00  0.00    +0.007 A 
ENDBRANCH  19  20
ENDBRANCH   7  19
TORSDOF 3