REMARK  Name = BDB058744
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.657  -0.092  -2.151  0.00  0.00    +0.197 A 
ATOM      2  N   LIG    1        0.646  -0.392  -1.251  0.00  0.00    -0.269 N 
ATOM      3  C   LIG    1       -0.278   0.631  -1.446  0.00  0.00    +0.186 A 
ATOM      4  N   LIG    1        0.178   1.477  -2.350  0.00  0.00    -0.126 NA
ATOM      5  N   LIG    1        1.376   1.008  -2.812  0.00  0.00    -0.122 NA
ENDROOT
BRANCH   3   6
ATOM      6  C   LIG    1       -1.584   0.790  -0.884  0.00  0.00    +0.085 A 
ATOM      7  N   LIG    1       -2.156   2.038  -0.798  0.00  0.00    -0.352 N 
ATOM      8  H   LIG    1       -1.708   2.886  -1.118  0.00  0.00    +0.166 HD
ATOM      9  C   LIG    1       -3.403   1.965  -0.224  0.00  0.00    +0.047 A 
ATOM     10  C   LIG    1       -3.658   0.617   0.024  0.00  0.00    +0.000 A 
ATOM     11  C   LIG    1       -4.890   0.255   0.602  0.00  0.00    +0.010 A 
ATOM     12  C   LIG    1       -5.818   1.254   0.915  0.00  0.00    +0.001 A 
ATOM     13  C   LIG    1       -5.535   2.594   0.658  0.00  0.00    +0.002 A 
ATOM     14  C   LIG    1       -4.321   2.977   0.080  0.00  0.00    +0.026 A 
ATOM     15  C   LIG    1       -2.517  -0.113  -0.415  0.00  0.00    +0.039 A 
ENDBRANCH   3   6
BRANCH   2  16
ATOM     16  C   LIG    1        0.588  -1.456  -0.309  0.00  0.00    +0.051 A 
ATOM     17  C   LIG    1        0.962  -2.754  -0.679  0.00  0.00    +0.026 A 
ATOM     18  C   LIG    1        0.916  -3.786   0.261  0.00  0.00    +0.002 A 
ATOM     19  C   LIG    1        0.500  -3.528   1.566  0.00  0.00    +0.000 A 
ATOM     20  C   LIG    1        0.128  -2.238   1.938  0.00  0.00    +0.002 A 
ATOM     21  C   LIG    1        0.170  -1.201   1.004  0.00  0.00    +0.026 A 
ENDBRANCH   2  16
BRANCH   1  22
ATOM     22  S   LIG    1        3.172  -0.917  -2.338  0.00  0.00    -0.083 S 
BRANCH  22  23
ATOM     23  C   LIG    1        4.011  -0.616  -0.743  0.00  0.00    +0.108 C 
BRANCH  23  25
ATOM     24  C   LIG    1        5.145   1.143   0.670  0.00  0.00    +0.038 C 
ATOM     25  C   LIG    1        3.958   0.834  -0.237  0.00  0.00    +0.122 C 
BRANCH  25  26
ATOM     26  O   LIG    1        2.761   1.048   0.519  0.00  0.00    -0.391 OA
ATOM     27  H   LIG    1        2.832   0.547   1.350  0.00  0.00    +0.210 HD
ENDBRANCH  25  26
ENDBRANCH  23  25
ENDBRANCH  22  23
ENDBRANCH   1  22
TORSDOF 6