REMARK  Name = BDB012225
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -1.051  -2.375  -2.240  0.00  0.00    -0.276 OA
ATOM      2  C   LIG    1       -0.833  -2.214  -1.039  0.00  0.00    +0.216 C 
ATOM      3  N   LIG    1        0.450  -1.963  -0.555  0.00  0.00    -0.301 N 
ATOM      4  C   LIG    1        0.775  -1.748   0.857  0.00  0.00    +0.108 C 
ATOM      5  C   LIG    1        2.065  -0.957   1.030  0.00  0.00    +0.032 C 
ATOM      6  C   LIG    1        3.257  -1.650   0.351  0.00  0.00    +0.080 C 
ATOM      7  C   LIG    1        2.844  -2.475  -0.878  0.00  0.00    +0.032 C 
ATOM      8  C   LIG    1        1.559  -1.954  -1.509  0.00  0.00    +0.108 C 
ENDROOT
BRANCH   6   9
ATOM      9  C   LIG    1        4.312  -0.656   0.009  0.00  0.00    +0.221 A 
ATOM     10  O   LIG    1        4.028   0.269  -0.960  0.00  0.00    -0.420 OA
ATOM     11  C   LIG    1        5.192   0.993  -1.007  0.00  0.00    +0.248 A 
ATOM     12  N   LIG    1        6.093   0.548  -0.153  0.00  0.00    -0.107 NA
ATOM     13  N   LIG    1        5.522  -0.521   0.506  0.00  0.00    -0.112 NA
BRANCH  11  14
ATOM     14  C   LIG    1        5.255   2.099  -1.954  0.00  0.00    +0.038 A 
ATOM     15  C   LIG    1        6.433   2.854  -2.063  0.00  0.00    +0.013 A 
ATOM     16  C   LIG    1        6.520   3.920  -2.963  0.00  0.00    +0.001 A 
ATOM     17  C   LIG    1        5.429   4.243  -3.766  0.00  0.00    +0.000 A 
ATOM     18  C   LIG    1        4.251   3.505  -3.670  0.00  0.00    +0.001 A 
ATOM     19  C   LIG    1        4.165   2.439  -2.770  0.00  0.00    +0.013 A 
ENDBRANCH  11  14
ENDBRANCH   6   9
BRANCH   2  20
ATOM     20  C   LIG    1       -1.946  -2.306  -0.005  0.00  0.00    +0.107 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -3.303  -2.674  -0.606  0.00  0.00    +0.086 C 
BRANCH  21  22
ATOM     22  S   LIG    1       -4.168  -1.257  -1.361  0.00  0.00    -0.087 S 
BRANCH  22  23
ATOM     23  C   LIG    1       -4.786  -0.437   0.037  0.00  0.00    +0.170 A 
ATOM     24  N   LIG    1       -5.553   0.634  -0.300  0.00  0.00    -0.301 N 
ATOM     25  H   LIG    1       -5.693   0.849  -1.276  0.00  0.00    +0.171 HD
ATOM     26  C   LIG    1       -6.157   1.441   0.626  0.00  0.00    +0.260 A 
ATOM     27  O   LIG    1       -6.850   2.401   0.312  0.00  0.00    -0.267 OA
ATOM     28  C   LIG    1       -5.919   1.074   2.034  0.00  0.00    +0.065 A 
ATOM     29  C   LIG    1       -5.115  -0.045   2.281  0.00  0.00    +0.079 A 
ATOM     30  C   LIG    1       -4.880  -0.418   3.606  0.00  0.00    +0.028 A 
ATOM     31  C   LIG    1       -5.436   0.315   4.659  0.00  0.00    +0.002 A 
ATOM     32  C   LIG    1       -6.232   1.431   4.396  0.00  0.00    +0.001 A 
ATOM     33  C   LIG    1       -6.478   1.815   3.079  0.00  0.00    +0.015 A 
ATOM     34  N   LIG    1       -4.542  -0.808   1.248  0.00  0.00    -0.223 NA
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH   2  20
TORSDOF 6