REMARK  Name = BDB045031
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.612   0.194   0.290  0.00  0.00    +0.044 A 
ATOM      2  C   LIG    1       -1.771   0.830  -0.270  0.00  0.00    +0.024 A 
ATOM      3  C   LIG    1       -2.695   1.218   0.680  0.00  0.00    -0.004 A 
ATOM      4  S   LIG    1       -2.166   0.813   2.257  0.00  0.00    -0.100 S 
ATOM      5  C   LIG    1       -0.739   0.086   1.662  0.00  0.00    +0.058 A 
ENDROOT
BRANCH   1   7
ATOM      6  O   LIG    1        0.276  -0.961  -1.536  0.00  0.00    -0.270 OA
ATOM      7  C   LIG    1        0.500  -0.343  -0.498  0.00  0.00    +0.247 C 
ATOM      8  N   LIG    1        1.801  -0.128  -0.041  0.00  0.00    -0.295 N 
ATOM      9  C   LIG    1        2.177   0.937   0.903  0.00  0.00    +0.127 C 
ATOM     10  C   LIG    1        3.590   1.485   0.658  0.00  0.00    +0.127 C 
ATOM     11  N   LIG    1        4.594   0.420   0.622  0.00  0.00    -0.298 N 
ATOM     12  C   LIG    1        5.844   0.654   1.173  0.00  0.00    +0.219 C 
ATOM     13  O   LIG    1        6.174   1.721   1.678  0.00  0.00    -0.275 OA
ATOM     14  C   LIG    1        4.187  -0.854   0.022  0.00  0.00    +0.127 C 
ATOM     15  C   LIG    1        2.893  -0.750  -0.793  0.00  0.00    +0.127 C 
BRANCH  12  16
ATOM     16  C   LIG    1        6.813  -0.479   1.149  0.00  0.00    +0.075 C 
ATOM     17  C   LIG    1        7.664  -0.723  -0.077  0.00  0.00    +0.013 C 
ATOM     18  C   LIG    1        8.302  -0.207   1.176  0.00  0.00    +0.013 C 
ENDBRANCH  12  16
ENDBRANCH   1   7
BRANCH   3  19
ATOM     19  C   LIG    1       -4.003   1.931   0.486  0.00  0.00    +0.100 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -4.783   1.315  -0.667  0.00  0.00    +0.074 A 
ATOM     21  C   LIG    1       -5.554   0.061  -0.463  0.00  0.00    +0.011 A 
ATOM     22  C   LIG    1       -6.235  -0.453  -1.565  0.00  0.00    +0.050 A 
ATOM     23  C   LIG    1       -6.984  -1.632  -1.457  0.00  0.00    +0.014 A 
ATOM     24  C   LIG    1       -7.050  -2.301  -0.236  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1       -6.372  -1.792   0.870  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1       -6.164   0.259  -2.851  0.00  0.00    +0.272 A 
ATOM     27  O   LIG    1       -6.752  -0.153  -3.844  0.00  0.00    -0.266 OA
ATOM     28  N   LIG    1       -5.410   1.407  -2.865  0.00  0.00    -0.242 N 
ATOM     29  H   LIG    1       -5.346   1.909  -3.745  0.00  0.00    +0.192 HD
ATOM     30  C   LIG    1       -5.625  -0.615   0.761  0.00  0.00    +0.010 A 
ATOM     31  N   LIG    1       -4.731   1.933  -1.812  0.00  0.00    -0.175 NA
ENDBRANCH  19  20
ENDBRANCH   3  19
TORSDOF 4