REMARK  Name = BDB023344
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -0.890   0.927   0.260  0.00  0.00    -0.265 OA
ATOM      2  C   LIG    1       -0.448  -0.211   0.304  0.00  0.00    +0.298 C 
ATOM      3  N   LIG    1       -1.274  -1.336   0.205  0.00  0.00    -0.179 N 
ATOM      4  H   LIG    1       -0.916  -2.281   0.156  0.00  0.00    +0.177 HD
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1        0.960  -0.541   0.406  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.863   0.485   0.287  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        3.109  -0.040   0.411  0.00  0.00    +0.136 A 
ATOM      8  C   LIG    1        3.036  -1.409   0.612  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.232  -2.126   0.767  0.00  0.00    +0.012 A 
ATOM     10  C   LIG    1        5.448  -1.425   0.708  0.00  0.00    +0.009 A 
ATOM     11  C   LIG    1        5.503  -0.032   0.499  0.00  0.00    -0.013 A 
ATOM     12  C   LIG    1        4.300   0.683   0.348  0.00  0.00    +0.055 A 
ATOM     13  C   LIG    1        1.651  -1.726   0.610  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  C   LIG    1        6.796   0.668   0.444  0.00  0.00    +0.000 A 
ATOM     15  C   LIG    1        7.833   0.242  -0.388  0.00  0.00    +0.119 A 
ATOM     16  N   LIG    1        9.048   0.837  -0.484  0.00  0.00    -0.263 NA
ATOM     17  C   LIG    1        9.249   1.924   0.288  0.00  0.00    +0.111 A 
ATOM     18  C   LIG    1        8.295   2.440   1.148  0.00  0.00    +0.020 A 
ATOM     19  C   LIG    1        7.058   1.803   1.224  0.00  0.00    +0.011 A 
ENDBRANCH  11  14
ENDBRANCH   2   5
BRANCH   3  20
ATOM     20  S   LIG    1       -2.924  -1.288   0.406  0.00  0.00    +0.075 S 
ATOM     21  O   LIG    1       -3.341  -2.669   0.259  0.00  0.00    -0.150 OA
ATOM     22  O   LIG    1       -3.168  -0.551   1.624  0.00  0.00    -0.150 OA
BRANCH  20  23
ATOM     23  C   LIG    1       -3.565  -0.413  -1.004  0.00  0.00    +0.116 A 
ATOM     24  C   LIG    1       -4.830   0.203  -0.948  0.00  0.00    +0.009 A 
ATOM     25  C   LIG    1       -5.267   0.911  -2.087  0.00  0.00    +0.010 A 
ATOM     26  C   LIG    1       -4.486   0.989  -3.241  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1       -3.252   0.353  -3.288  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1       -2.791  -0.351  -2.176  0.00  0.00    +0.029 A 
BRANCH  24  29
ATOM     29  C   LIG    1       -5.740   0.117   0.201  0.00  0.00    -0.016 A 
ATOM     30  C   LIG    1       -6.455  -1.062   0.464  0.00  0.00    +0.008 A 
ATOM     31  C   LIG    1       -7.334  -1.138   1.547  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1       -7.514  -0.034   2.378  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1       -6.815   1.145   2.129  0.00  0.00    +0.001 A 
ATOM     34  C   LIG    1       -5.936   1.221   1.046  0.00  0.00    +0.008 A 
ENDBRANCH  24  29
ENDBRANCH  20  23
ENDBRANCH   3  20
TORSDOF 5