REMARK  Name = BDB060043
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.088   0.711   0.696  0.00  0.00    +0.099 A 
ATOM      2  C   LIG    1       -1.222   0.924  -0.391  0.00  0.00    +0.056 A 
ATOM      3  C   LIG    1       -0.732   2.241  -0.632  0.00  0.00    +0.022 A 
ATOM      4  C   LIG    1       -1.139   3.270   0.246  0.00  0.00    +0.073 A 
ATOM      5  C   LIG    1       -0.673   4.561   0.033  0.00  0.00    +0.028 A 
ATOM      6  C   LIG    1        0.181   4.873  -1.026  0.00  0.00    +0.002 A 
ATOM      7  C   LIG    1        0.582   3.874  -1.901  0.00  0.00    +0.001 A 
ATOM      8  N   LIG    1       -1.956   3.055   1.288  0.00  0.00    -0.254 NA
ATOM      9  C   LIG    1        0.127   2.571  -1.708  0.00  0.00    +0.012 A 
ATOM     10  C   LIG    1       -2.408   1.797   1.494  0.00  0.00    +0.128 A 
ENDROOT
BRANCH   1  11
ATOM     11  C   LIG    1       -2.675  -0.588   1.084  0.00  0.00    +0.342 C 
ATOM     12  O   LIG    1       -3.042  -0.842   2.220  0.00  0.00    -0.245 OA
BRANCH  11  13
ATOM     13  O   LIG    1       -2.791  -1.407   0.007  0.00  0.00    -0.461 OA
BRANCH  13  15
ATOM     14  C   LIG    1       -2.301  -3.673   0.704  0.00  0.00    +0.048 C 
ATOM     15  C   LIG    1       -3.374  -2.695   0.266  0.00  0.00    +0.229 C 
ENDBRANCH  13  15
ENDBRANCH  11  13
ENDBRANCH   1  11
BRANCH   2  16
ATOM     16  N   LIG    1       -0.748  -0.169  -1.182  0.00  0.00    -0.313 N 
ATOM     17  H   LIG    1       -1.488  -0.873  -1.269  0.00  0.00    +0.152 HD
BRANCH  16  18
ATOM     18  C   LIG    1        0.491  -0.840  -0.997  0.00  0.00    +0.033 A 
ATOM     19  C   LIG    1        1.524  -0.332  -0.205  0.00  0.00    +0.051 A 
ATOM     20  C   LIG    1        2.740  -1.022  -0.107  0.00  0.00    +0.107 A 
ATOM     21  C   LIG    1        2.955  -2.204  -0.816  0.00  0.00    +0.028 A 
ATOM     22  C   LIG    1        1.943  -2.699  -1.633  0.00  0.00    +0.004 A 
ATOM     23  C   LIG    1        0.726  -2.016  -1.728  0.00  0.00    +0.023 A 
BRANCH  20  24
ATOM     24  S   LIG    1        4.021  -0.350   0.906  0.00  0.00    +0.056 S 
ATOM     25  O   LIG    1        4.117   1.069   0.659  0.00  0.00    -0.153 OA
ATOM     26  O   LIG    1        5.170  -1.224   0.868  0.00  0.00    -0.153 OA
BRANCH  24  27
ATOM     27  N   LIG    1        3.379  -0.521   2.448  0.00  0.00    -0.204 NA
ATOM     28  H   LIG    1        3.961  -1.155   2.996  0.00  0.00    +0.144 HD
ATOM     29  H   LIG    1        3.254   0.397   2.876  0.00  0.00    +0.144 HD
ENDBRANCH  24  27
ENDBRANCH  20  24
ENDBRANCH  16  18
ENDBRANCH   2  16
TORSDOF 7