REMARK  Name = BDB056045
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.549   0.946  -2.220  0.00  0.00    +0.249 A 
ATOM      2  O   LIG    1       -0.157  -0.301  -1.812  0.00  0.00    -0.411 OA
ATOM      3  C   LIG    1        0.791  -0.624  -2.749  0.00  0.00    +0.278 A 
ATOM      4  N   LIG    1        0.943   0.325  -3.650  0.00  0.00    -0.101 NA
ATOM      5  N   LIG    1        0.082   1.345  -3.304  0.00  0.00    -0.106 NA
ENDROOT
BRANCH   1  10
ATOM      6  C   LIG    1       -3.115   1.719   0.411  0.00  0.00    +0.126 A 
ATOM      7  N   LIG    1       -3.474   2.976   0.080  0.00  0.00    -0.240 NA
ATOM      8  C   LIG    1       -2.890   3.553  -0.990  0.00  0.00    +0.113 A 
ATOM      9  C   LIG    1       -1.937   2.927  -1.765  0.00  0.00    +0.033 A 
ATOM     10  C   LIG    1       -1.559   1.629  -1.423  0.00  0.00    +0.043 A 
ATOM     11  C   LIG    1       -2.166   1.018  -0.314  0.00  0.00    +0.057 A 
BRANCH   6  14
ATOM     12  C   LIG    1       -2.964  -1.068   1.893  0.00  0.00    +0.109 C 
ATOM     13  C   LIG    1       -3.820   0.108   2.254  0.00  0.00    +0.215 C 
ATOM     14  N   LIG    1       -3.798   1.255   1.532  0.00  0.00    -0.271 N 
ATOM     15  H   LIG    1       -4.436   1.956   1.892  0.00  0.00    +0.156 HD
ATOM     16  O   LIG    1       -4.569   0.044   3.234  0.00  0.00    -0.276 OA
ENDBRANCH   6  14
ENDBRANCH   1  10
BRANCH   3  17
ATOM     17  S   LIG    1        1.669  -2.119  -2.769  0.00  0.00    -0.061 S 
BRANCH  17  18
ATOM     18  C   LIG    1        1.536  -2.640  -1.039  0.00  0.00    +0.114 C 
BRANCH  18  19
ATOM     19  C   LIG    1        2.347  -1.790  -0.089  0.00  0.00    -0.036 A 
ATOM     20  C   LIG    1        3.752  -1.812  -0.127  0.00  0.00    +0.023 A 
ATOM     21  C   LIG    1        4.502  -1.020   0.751  0.00  0.00    +0.052 A 
ATOM     22  C   LIG    1        3.850  -0.202   1.677  0.00  0.00    +0.019 A 
ATOM     23  C   LIG    1        2.456  -0.177   1.728  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1        1.710  -0.967   0.852  0.00  0.00    +0.004 A 
BRANCH  21  25
ATOM     25  C   LIG    1        5.935  -1.052   0.702  0.00  0.00    +0.099 C 
ATOM     26  N   LIG    1        7.094  -1.081   0.666  0.00  0.00    -0.191 NA
ENDBRANCH  21  25
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   3  17
TORSDOF 6