REMARK  Name = BDB027713
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.751  -0.708   1.993  0.00  0.00    +0.066 C 
ATOM      2  C   LIG    1        1.059  -0.321   0.587  0.00  0.00    +0.053 A 
ATOM      3  N   LIG    1        2.228  -0.671  -0.076  0.00  0.00    -0.197 N 
ATOM      4  C   LIG    1        2.226  -0.197  -1.364  0.00  0.00    +0.162 A 
ATOM      5  C   LIG    1        1.051   0.532  -1.532  0.00  0.00    +0.031 A 
ATOM      6  C   LIG    1        0.839   1.142  -2.782  0.00  0.00    +0.014 A 
ATOM      7  C   LIG    1        1.811   0.979  -3.766  0.00  0.00    +0.020 A 
ATOM      8  C   LIG    1        2.935   0.225  -3.473  0.00  0.00    +0.113 A 
ATOM      9  N   LIG    1        3.187  -0.379  -2.293  0.00  0.00    -0.236 NA
ATOM     10  C   LIG    1        0.310   0.434  -0.315  0.00  0.00    +0.051 A 
ENDROOT
BRANCH  10  11
ATOM     11  C   LIG    1       -1.000   0.995  -0.036  0.00  0.00    +0.165 A 
ATOM     12  N   LIG    1       -1.139   2.313  -0.219  0.00  0.00    -0.226 NA
ATOM     13  C   LIG    1       -2.353   2.818   0.033  0.00  0.00    +0.095 A 
ATOM     14  C   LIG    1       -3.440   2.032   0.426  0.00  0.00    +0.043 A 
ATOM     15  C   LIG    1       -4.683   2.656   0.692  0.00  0.00    +0.033 A 
ATOM     16  C   LIG    1       -4.796   4.025   0.538  0.00  0.00    +0.111 A 
ATOM     17  N   LIG    1       -3.777   4.805   0.143  0.00  0.00    -0.261 NA
ATOM     18  C   LIG    1       -3.191   0.649   0.531  0.00  0.00    +0.131 A 
ATOM     19  C   LIG    1       -2.594   4.178  -0.090  0.00  0.00    +0.139 A 
ATOM     20  N   LIG    1       -1.968   0.142   0.326  0.00  0.00    -0.212 NA
BRANCH  18  21
ATOM     21  N   LIG    1       -4.254  -0.206   0.870  0.00  0.00    -0.324 N 
ATOM     22  H   LIG    1       -5.024  -0.014   0.233  0.00  0.00    +0.148 HD
BRANCH  21  23
ATOM     23  C   LIG    1       -4.082  -1.663   1.042  0.00  0.00    +0.025 C 
ATOM     24  C   LIG    1       -5.471  -2.203   1.455  0.00  0.00    +0.031 C 
ATOM     25  C   LIG    1       -3.680  -2.349  -0.271  0.00  0.00    +0.031 C 
ATOM     26  C   LIG    1       -3.104  -1.997   2.176  0.00  0.00    +0.031 C 
ENDBRANCH  21  23
ENDBRANCH  18  21
ENDBRANCH  10  11
BRANCH   3  27
ATOM     27  S   LIG    1        3.437  -1.728   0.488  0.00  0.00    +0.086 S 
ATOM     28  O   LIG    1        3.384  -1.695   1.938  0.00  0.00    -0.148 OA
ATOM     29  O   LIG    1        3.233  -2.966  -0.242  0.00  0.00    -0.148 OA
BRANCH  27  30
ATOM     30  C   LIG    1        4.990  -1.005   0.035  0.00  0.00    +0.111 A 
ATOM     31  C   LIG    1        5.856  -1.692  -0.819  0.00  0.00    +0.029 A 
ATOM     32  C   LIG    1        7.084  -1.122  -1.153  0.00  0.00    +0.002 A 
ATOM     33  C   LIG    1        7.444   0.121  -0.628  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1        6.580   0.798   0.235  0.00  0.00    +0.002 A 
ATOM     35  C   LIG    1        5.349   0.235   0.574  0.00  0.00    +0.029 A 
ENDBRANCH  27  30
ENDBRANCH   3  27
TORSDOF 5