REMARK  Name = BDB058869
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.366  -1.139   1.713  0.00  0.00    +0.259 C 
ATOM      2  N   LIG    1       -1.577  -0.383   0.570  0.00  0.00    -0.228 N 
ATOM      3  H   LIG    1       -0.804   0.174   0.200  0.00  0.00    +0.171 HD
ATOM      4  O   LIG    1       -2.276  -1.416   2.490  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1        2.324  -1.994   1.246  0.00  0.00    -0.014 A 
ATOM      6  C   LIG    1        0.994  -1.638   0.963  0.00  0.00    +0.021 A 
ATOM      7  C   LIG    1        0.036  -1.558   1.983  0.00  0.00    +0.039 A 
ATOM      8  C   LIG    1        0.393  -1.880   3.296  0.00  0.00    +0.013 A 
ATOM      9  C   LIG    1        1.704  -2.248   3.592  0.00  0.00    +0.001 A 
ATOM     10  C   LIG    1        2.661  -2.297   2.576  0.00  0.00    +0.008 A 
BRANCH   5  12
ATOM     11  C   LIG    1        3.633  -0.937  -0.651  0.00  0.00    +0.128 A 
ATOM     12  C   LIG    1        3.338  -2.050   0.172  0.00  0.00    +0.024 A 
ATOM     13  C   LIG    1        4.043  -3.250  -0.047  0.00  0.00    +0.012 A 
ATOM     14  C   LIG    1        5.008  -3.351  -1.049  0.00  0.00    +0.001 A 
ATOM     15  C   LIG    1        5.287  -2.251  -1.852  0.00  0.00    +0.004 A 
ATOM     16  C   LIG    1        4.603  -1.050  -1.657  0.00  0.00    +0.046 A 
BRANCH  11  18
ATOM     17  C   LIG    1        3.275   1.383  -1.122  0.00  0.00    +0.277 C 
ATOM     18  O   LIG    1        2.922   0.212  -0.398  0.00  0.00    -0.495 OA
ENDBRANCH  11  18
ENDBRANCH   5  12
ENDBRANCH   1   7
BRANCH   2  19
ATOM     19  N   LIG    1       -2.947   0.329   0.505  0.00  0.00    -0.108 NA
ATOM     20  H   LIG    1       -3.532   0.017   1.299  0.00  0.00    +0.172 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -2.828   2.036   0.565  0.00  0.00    +0.074 S 
ATOM     22  O   LIG    1       -1.518   2.394   0.054  0.00  0.00    -0.152 OA
ATOM     23  O   LIG    1       -3.276   2.447   1.876  0.00  0.00    -0.152 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -4.041   2.510  -0.634  0.00  0.00    +0.107 A 
ATOM     25  C   LIG    1       -5.260   3.054  -0.219  0.00  0.00    +0.028 A 
ATOM     26  C   LIG    1       -6.200   3.438  -1.175  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1       -5.918   3.284  -2.534  0.00  0.00    +0.000 A 
ATOM     28  C   LIG    1       -4.696   2.748  -2.944  0.00  0.00    +0.002 A 
ATOM     29  C   LIG    1       -3.750   2.362  -1.994  0.00  0.00    +0.028 A 
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH   2  19
TORSDOF 6