REMARK  Name = BDB028714
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.963  -0.880  -0.189  0.00  0.00    +0.192 A 
ATOM      2  C   LIG    1        0.259  -0.169  -0.058  0.00  0.00    +0.106 A 
ATOM      3  C   LIG    1        0.785  -0.641   1.129  0.00  0.00    +0.173 A 
ATOM      4  C   LIG    1        1.994  -0.225   1.676  0.00  0.00    +0.054 A 
ATOM      5  C   LIG    1        2.707   0.749   0.955  0.00  0.00    -0.036 A 
ATOM      6  C   LIG    1        2.190   1.250  -0.259  0.00  0.00    +0.050 A 
ATOM      7  O   LIG    1       -0.061  -1.558   1.665  0.00  0.00    -0.353 OA
ATOM      8  C   LIG    1        0.966   0.801  -0.792  0.00  0.00    +0.135 A 
ATOM      9  N   LIG    1       -1.164  -1.706   0.841  0.00  0.00    -0.060 NA
ENDROOT
BRANCH   1  10
ATOM     10  N   LIG    1       -1.837  -0.712  -1.254  0.00  0.00    -0.196 N 
ATOM     11  H   LIG    1       -1.658   0.060  -1.895  0.00  0.00    +0.175 HD
BRANCH  10  12
ATOM     12  S   LIG    1       -3.408  -1.277  -1.287  0.00  0.00    +0.081 S 
ATOM     13  O   LIG    1       -3.341  -2.723  -1.244  0.00  0.00    -0.150 OA
ATOM     14  O   LIG    1       -4.048  -0.612  -2.409  0.00  0.00    -0.150 OA
BRANCH  12  16
ATOM     15  C   LIG    1       -4.021   0.740   0.469  0.00  0.00    +0.150 A 
ATOM     16  C   LIG    1       -4.154  -0.626   0.181  0.00  0.00    +0.191 A 
ATOM     17  C   LIG    1       -4.885  -1.439   1.053  0.00  0.00    +0.150 A 
ATOM     18  C   LIG    1       -5.456  -0.891   2.210  0.00  0.00    +0.048 A 
ATOM     19  C   LIG    1       -5.275   0.456   2.517  0.00  0.00    +0.007 A 
ATOM     20  C   LIG    1       -4.554   1.271   1.649  0.00  0.00    +0.048 A 
BRANCH  15  22
ATOM     21  C   LIG    1       -4.197   2.470  -1.048  0.00  0.00    +0.277 C 
ATOM     22  O   LIG    1       -3.317   1.574  -0.363  0.00  0.00    -0.493 OA
ENDBRANCH  15  22
BRANCH  17  23
ATOM     23  O   LIG    1       -5.171  -2.743   0.760  0.00  0.00    -0.493 OA
ATOM     24  C   LIG    1       -4.414  -3.636   1.579  0.00  0.00    +0.277 C 
ENDBRANCH  17  23
ENDBRANCH  12  16
ENDBRANCH  10  12
ENDBRANCH   1  10
BRANCH   8  25
ATOM     25  O   LIG    1        0.398   1.247  -1.955  0.00  0.00    -0.494 OA
ATOM     26  C   LIG    1        1.221   2.023  -2.817  0.00  0.00    +0.277 C 
ENDBRANCH   8  25
BRANCH   5  27
ATOM     27  C   LIG    1        4.032   1.256   1.483  0.00  0.00    +0.073 C 
BRANCH  27  28
ATOM     28  C   LIG    1        5.079   0.419   0.841  0.00  0.00    -0.006 A 
ATOM     29  C   LIG    1        5.800   0.675  -0.311  0.00  0.00    +0.112 A 
ATOM     30  N   LIG    1        6.648  -0.381  -0.478  0.00  0.00    -0.274 N 
ATOM     31  C   LIG    1        7.594  -0.577  -1.549  0.00  0.00    +0.172 C 
ATOM     32  N   LIG    1        6.550  -1.302   0.495  0.00  0.00    -0.180 NA
ATOM     33  C   LIG    1        5.596  -0.819   1.292  0.00  0.00    +0.138 A 
ENDBRANCH  27  28
ENDBRANCH   5  27
TORSDOF 8