REMARK  Name = BDB046022
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -0.721   1.667  -1.107  0.00  0.00    -0.276 OA
ATOM      2  C   LIG    1       -1.106   1.838   0.044  0.00  0.00    +0.215 C 
ATOM      3  N   LIG    1       -0.270   2.213   1.074  0.00  0.00    -0.308 N 
ATOM      4  H   LIG    1       -0.585   2.007   2.016  0.00  0.00    +0.149 HD
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.171   2.215   0.885  0.00  0.00    +0.184 C 
BRANCH   5   6
ATOM      6  C   LIG    1        1.726   0.868   1.342  0.00  0.00    +0.180 C 
ATOM      7  O   LIG    1        1.108   0.149   2.131  0.00  0.00    -0.290 OA
BRANCH   6   8
ATOM      8  C   LIG    1        3.070   0.439   0.855  0.00  0.00    +0.019 A 
ATOM      9  C   LIG    1        3.936   1.303   0.179  0.00  0.00    +0.012 A 
ATOM     10  C   LIG    1        5.189   0.846  -0.252  0.00  0.00    +0.009 A 
ATOM     11  C   LIG    1        5.606  -0.474  -0.016  0.00  0.00    -0.018 A 
ATOM     12  C   LIG    1        4.729  -1.327   0.670  0.00  0.00    +0.009 A 
ATOM     13  C   LIG    1        3.477  -0.878   1.102  0.00  0.00    +0.012 A 
BRANCH  11  14
ATOM     14  C   LIG    1        6.923  -0.946  -0.471  0.00  0.00    -0.015 A 
ATOM     15  C   LIG    1        7.827  -1.540   0.417  0.00  0.00    +0.028 A 
ATOM     16  C   LIG    1        9.057  -1.967  -0.058  0.00  0.00    +0.111 A 
ATOM     17  N   LIG    1        9.448  -1.847  -1.343  0.00  0.00    -0.263 NA
ATOM     18  C   LIG    1        8.568  -1.276  -2.190  0.00  0.00    +0.111 A 
ATOM     19  C   LIG    1        7.317  -0.816  -1.808  0.00  0.00    +0.028 A 
ENDBRANCH  11  14
ENDBRANCH   6   8
ENDBRANCH   5   6
ENDBRANCH   3   5
BRANCH   2  20
ATOM     20  C   LIG    1       -2.537   1.636   0.487  0.00  0.00    +0.117 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -3.449   1.365  -0.706  0.00  0.00    +0.136 C 
BRANCH  21  22
ATOM     22  N   LIG    1       -4.821   1.036  -0.285  0.00  0.00    -0.297 N 
ATOM     23  C   LIG    1       -5.650   2.123  -0.017  0.00  0.00    +0.330 A 
ATOM     24  O   LIG    1       -5.287   3.297  -0.062  0.00  0.00    -0.246 OA
ATOM     25  N   LIG    1       -6.931   1.826   0.332  0.00  0.00    -0.275 N 
ATOM     26  H   LIG    1       -7.525   2.607   0.566  0.00  0.00    +0.173 HD
ATOM     27  C   LIG    1       -7.424   0.583   0.560  0.00  0.00    +0.258 A 
ATOM     28  O   LIG    1       -8.547   0.411   1.024  0.00  0.00    -0.267 OA
ATOM     29  C   LIG    1       -6.525  -0.554   0.240  0.00  0.00    +0.046 A 
ATOM     30  C   LIG    1       -7.188  -1.895   0.393  0.00  0.00    +0.111 C 
ATOM     31  S   LIG    1       -6.304  -3.249  -0.422  0.00  0.00    -0.155 S 
ATOM     32  C   LIG    1       -4.642  -2.793   0.112  0.00  0.00    +0.075 C 
ATOM     33  C   LIG    1       -4.268  -1.413  -0.423  0.00  0.00    +0.064 C 
ATOM     34  C   LIG    1       -5.258  -0.290  -0.142  0.00  0.00    +0.033 A 
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH   2  20
TORSDOF 7