REMARK  Name = BDB046751
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.416  -0.133  -0.121  0.00  0.00    -0.281 N 
ATOM      2  H   LIG    1       -0.002   0.088   0.773  0.00  0.00    +0.155 HD
ATOM      3  C   LIG    1       -0.445  -0.173  -1.199  0.00  0.00    +0.251 C 
ATOM      4  O   LIG    1       -0.163  -0.583  -2.319  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -1.777   0.418  -0.952  0.00  0.00    +0.073 A 
ATOM      6  C   LIG    1       -2.364   1.390  -1.878  0.00  0.00    -0.026 A 
ATOM      7  C   LIG    1       -1.664   1.891  -3.109  0.00  0.00    +0.045 C 
ATOM      8  C   LIG    1       -3.634   1.784  -1.490  0.00  0.00    -0.008 A 
ATOM      9  C   LIG    1       -4.555   2.748  -2.169  0.00  0.00    +0.052 C 
ATOM     10  S   LIG    1       -4.123   1.022  -0.053  0.00  0.00    -0.073 S 
ATOM     11  C   LIG    1       -2.671   0.142   0.075  0.00  0.00    +0.119 A 
BRANCH  11  12
ATOM     12  N   LIG    1       -2.579  -0.731   1.159  0.00  0.00    -0.193 N 
ATOM     13  N   LIG    1       -1.427  -1.387   1.401  0.00  0.00    -0.039 NA
ATOM     14  N   LIG    1       -1.618  -2.084   2.511  0.00  0.00    -0.023 NA
ATOM     15  N   LIG    1       -2.880  -1.890   2.999  0.00  0.00    -0.116 NA
ATOM     16  C   LIG    1       -3.462  -1.064   2.160  0.00  0.00    +0.251 A 
ENDBRANCH  11  12
ENDBRANCH   3   5
BRANCH   1  19
ATOM     17  C   LIG    1        3.718  -0.992   1.309  0.00  0.00    +0.019 A 
ATOM     18  C   LIG    1        2.377  -0.603   1.181  0.00  0.00    +0.034 A 
ATOM     19  C   LIG    1        1.767  -0.540  -0.082  0.00  0.00    +0.034 A 
ATOM     20  C   LIG    1        2.517  -0.862  -1.214  0.00  0.00    +0.023 A 
ATOM     21  C   LIG    1        3.856  -1.243  -1.093  0.00  0.00    +0.002 A 
ATOM     22  C   LIG    1        4.455  -1.307   0.163  0.00  0.00    +0.011 A 
BRANCH  17  24
ATOM     23  C   LIG    1        3.573  -0.936   3.889  0.00  0.00    +0.091 C 
ATOM     24  C   LIG    1        4.396  -1.082   2.636  0.00  0.00    +0.160 C 
ATOM     25  O   LIG    1        5.610  -1.265   2.692  0.00  0.00    -0.292 OA
ENDBRANCH  17  24
ENDBRANCH   1  19
TORSDOF 4