REMARK  Name = BDB050585
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.896   1.895  -0.156  0.00  0.00    -0.294 N 
ATOM      2  H   LIG    1        2.371   2.785  -0.240  0.00  0.00    +0.154 HD
ENDROOT
BRANCH   1   3
ATOM      3  C   LIG    1        2.750   0.777  -0.147  0.00  0.00    +0.034 A 
ATOM      4  C   LIG    1        4.138   1.000  -0.125  0.00  0.00    +0.042 A 
ATOM      5  C   LIG    1        5.062  -0.060  -0.102  0.00  0.00    +0.102 A 
ATOM      6  C   LIG    1        4.582  -1.373  -0.098  0.00  0.00    +0.131 A 
ATOM      7  C   LIG    1        3.211  -1.620  -0.115  0.00  0.00    +0.048 A 
ATOM      8  C   LIG    1        2.309  -0.550  -0.137  0.00  0.00    +0.027 A 
BRANCH   5   9
ATOM      9  C   LIG    1        6.510   0.303  -0.084  0.00  0.00    +0.340 C 
ATOM     10  O   LIG    1        6.893   1.463  -0.092  0.00  0.00    -0.245 OA
BRANCH   9  11
ATOM     11  O   LIG    1        7.367  -0.739  -0.058  0.00  0.00    -0.477 OA
ATOM     12  H   LIG    1        6.901  -1.604  -0.057  0.00  0.00    +0.295 HD
ENDBRANCH   9  11
ENDBRANCH   5   9
BRANCH   6  13
ATOM     13  O   LIG    1        5.454  -2.431  -0.076  0.00  0.00    -0.506 OA
ATOM     14  H   LIG    1        4.935  -3.258  -0.080  0.00  0.00    +0.292 HD
ENDBRANCH   6  13
ENDBRANCH   1   3
BRANCH   1  17
ATOM     15  C   LIG    1       -1.603   1.382   0.052  0.00  0.00    +0.080 A 
ATOM     16  N   LIG    1       -0.293   0.941   0.032  0.00  0.00    -0.225 NA
ATOM     17  C   LIG    1        0.544   1.946  -0.101  0.00  0.00    +0.163 A 
ATOM     18  S   LIG    1       -0.226   3.494  -0.200  0.00  0.00    -0.060 S 
ATOM     19  C   LIG    1       -1.759   2.748  -0.061  0.00  0.00    +0.076 A 
BRANCH  15  23
ATOM     20  C   LIG    1       -6.027  -0.225  -1.593  0.00  0.00    +0.044 C 
ATOM     21  C   LIG    1       -4.881  -0.343  -0.633  0.00  0.00    -0.050 A 
ATOM     22  C   LIG    1       -3.792   0.535  -0.715  0.00  0.00    +0.013 A 
ATOM     23  C   LIG    1       -2.720   0.456   0.195  0.00  0.00    +0.004 A 
ATOM     24  C   LIG    1       -2.748  -0.518   1.214  0.00  0.00    -0.041 A 
ATOM     25  C   LIG    1       -1.632  -0.669   2.213  0.00  0.00    +0.044 C 
ATOM     26  C   LIG    1       -3.846  -1.391   1.292  0.00  0.00    +0.004 A 
ATOM     27  C   LIG    1       -4.904  -1.298   0.386  0.00  0.00    +0.003 A 
ENDBRANCH  15  23
ENDBRANCH   1  17
TORSDOF 6