REMARK  Name = BDB027596
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.324   0.156   1.759  0.00  0.00    +0.247 C 
ATOM      2  N   LIG    1       -0.282  -0.635   1.325  0.00  0.00    -0.296 N 
ATOM      3  C   LIG    1        0.981  -0.664   2.048  0.00  0.00    +0.130 C 
ATOM      4  C   LIG    1        2.026  -1.153   1.026  0.00  0.00    +0.092 C 
ATOM      5  C   LIG    1        1.173  -2.040   0.114  0.00  0.00    +0.043 C 
ATOM      6  C   LIG    1       -0.150  -1.289   0.030  0.00  0.00    +0.110 C 
ATOM      7  O   LIG    1       -1.297   0.815   2.793  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1  11
ATOM      8  C   LIG    1       -4.859   0.389  -0.608  0.00  0.00    +0.048 A 
ATOM      9  C   LIG    1       -4.016   1.496  -0.495  0.00  0.00    +0.025 A 
ATOM     10  C   LIG    1       -2.857   1.417   0.281  0.00  0.00    +0.015 A 
ATOM     11  C   LIG    1       -2.537   0.219   0.922  0.00  0.00    +0.037 A 
ATOM     12  C   LIG    1       -3.379  -0.892   0.817  0.00  0.00    +0.015 A 
ATOM     13  C   LIG    1       -4.538  -0.806   0.043  0.00  0.00    +0.025 A 
BRANCH   8  14
ATOM     14  N   LIG    1       -6.058   0.450  -1.377  0.00  0.00    -0.217 N 
ATOM     15  H   LIG    1       -6.476  -0.439  -1.646  0.00  0.00    +0.174 HD
BRANCH  14  16
ATOM     16  S   LIG    1       -7.269   1.542  -0.906  0.00  0.00    +0.065 S 
ATOM     17  O   LIG    1       -8.431   1.156  -1.683  0.00  0.00    -0.151 OA
ATOM     18  O   LIG    1       -6.739   2.885  -1.008  0.00  0.00    -0.151 OA
BRANCH  16  20
ATOM     19  C   LIG    1       -8.257   0.106   1.135  0.00  0.00    +0.030 C 
ATOM     20  C   LIG    1       -7.582   1.205   0.771  0.00  0.00    +0.148 C 
ENDBRANCH  16  20
ENDBRANCH  14  16
ENDBRANCH   8  14
ENDBRANCH   1  11
BRANCH   4  21
ATOM     21  N   LIG    1        2.576  -0.032   0.264  0.00  0.00    -0.309 N 
ATOM     22  H   LIG    1        2.619   0.858   0.752  0.00  0.00    +0.149 HD
BRANCH  21  23
ATOM     23  C   LIG    1        3.846  -0.230  -0.257  0.00  0.00    +0.216 A 
ATOM     24  N   LIG    1        4.619   0.862  -0.306  0.00  0.00    -0.215 NA
ATOM     25  C   LIG    1        5.855   0.738  -0.811  0.00  0.00    +0.076 A 
ATOM     26  C   LIG    1        6.353  -0.481  -1.272  0.00  0.00    +0.019 A 
ATOM     27  C   LIG    1        7.656  -0.587  -1.799  0.00  0.00    +0.011 A 
ATOM     28  C   LIG    1        8.470   0.540  -1.864  0.00  0.00    +0.001 A 
ATOM     29  C   LIG    1        7.985   1.761  -1.407  0.00  0.00    +0.002 A 
ATOM     30  C   LIG    1        5.475  -1.545  -1.167  0.00  0.00    +0.124 A 
ATOM     31  C   LIG    1        6.689   1.848  -0.888  0.00  0.00    +0.028 A 
ATOM     32  N   LIG    1        4.231  -1.445  -0.664  0.00  0.00    -0.222 NA
ENDBRANCH  21  23
ENDBRANCH   4  21
TORSDOF 6