REMARK  Name = BDB037123
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.470   1.275   0.803  0.00  0.00    -0.181 N 
ATOM      2  H   LIG    1       -1.290   1.982   0.099  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.682   0.119   0.873  0.00  0.00    +0.263 C 
ATOM      4  O   LIG    1       -1.058  -0.928   1.375  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.669   0.236   0.260  0.00  0.00    +0.038 A 
ATOM      6  C   LIG    1        1.315   1.470   0.091  0.00  0.00    +0.016 A 
ATOM      7  C   LIG    1        2.586   1.550  -0.510  0.00  0.00    -0.045 A 
ATOM      8  C   LIG    1        3.229   2.902  -0.661  0.00  0.00    +0.044 C 
ATOM      9  C   LIG    1        3.218   0.367  -0.950  0.00  0.00    -0.023 A 
ATOM     10  C   LIG    1        2.560  -0.866  -0.770  0.00  0.00    +0.006 A 
ATOM     11  C   LIG    1        1.303  -0.932  -0.169  0.00  0.00    +0.013 A 
BRANCH   9  12
ATOM     12  C   LIG    1        4.582   0.361  -1.611  0.00  0.00    +0.178 C 
BRANCH  12  13
ATOM     13  N   LIG    1        5.585  -0.295  -0.780  0.00  0.00    -0.267 N 
ATOM     14  N   LIG    1        6.039  -1.524  -1.111  0.00  0.00    -0.179 NA
ATOM     15  C   LIG    1        6.939  -1.794  -0.163  0.00  0.00    +0.134 A 
ATOM     16  C   LIG    1        7.078  -0.744   0.761  0.00  0.00    +0.041 A 
ATOM     17  C   LIG    1        6.194   0.218   0.332  0.00  0.00    +0.108 A 
ENDBRANCH  12  13
ENDBRANCH   9  12
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  S   LIG    1       -3.041   1.372   1.365  0.00  0.00    +0.082 S 
ATOM     19  O   LIG    1       -3.575   2.596   0.797  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -2.971   1.205   2.800  0.00  0.00    -0.150 OA
BRANCH  18  22
ATOM     21  C   LIG    1       -4.646  -0.884   1.314  0.00  0.00    +0.150 A 
ATOM     22  C   LIG    1       -3.877   0.025   0.584  0.00  0.00    +0.191 A 
ATOM     23  C   LIG    1       -3.774  -0.125  -0.807  0.00  0.00    +0.150 A 
ATOM     24  C   LIG    1       -4.389  -1.205  -1.450  0.00  0.00    +0.048 A 
ATOM     25  C   LIG    1       -5.157  -2.107  -0.717  0.00  0.00    +0.007 A 
ATOM     26  C   LIG    1       -5.299  -1.936   0.659  0.00  0.00    +0.048 A 
BRANCH  21  28
ATOM     27  C   LIG    1       -4.107  -1.655   3.416  0.00  0.00    +0.277 C 
ATOM     28  O   LIG    1       -4.884  -0.729   2.652  0.00  0.00    -0.493 OA
ENDBRANCH  21  28
BRANCH  23  29
ATOM     29  O   LIG    1       -3.018   0.745  -1.554  0.00  0.00    -0.493 OA
ATOM     30  C   LIG    1       -3.848   1.539  -2.408  0.00  0.00    +0.277 C 
ENDBRANCH  23  29
ENDBRANCH  18  22
ENDBRANCH   1  18
TORSDOF 7