REMARK  Name = BDB023112
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.942  -1.550  -1.273  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.794  -2.321  -0.635  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -1.011  -0.511  -1.388  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.286   0.562  -1.905  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.281  -0.834  -0.813  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.217   0.169  -0.747  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.339  -0.346  -0.178  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        2.149  -1.683   0.128  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        3.215  -2.372   0.718  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        4.415  -1.706   0.982  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        4.579  -0.347   0.673  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        3.096  -3.669   1.034  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        3.520   0.354   0.067  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        0.826  -1.994  -0.284  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        5.804   0.304   0.935  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        6.018   1.712   1.124  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        7.391   1.340   1.694  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        6.783  -0.047   1.925  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -3.542  -1.403  -1.709  0.00  0.00    +0.082 S 
ATOM     20  O   LIG    1       -4.202  -2.558  -1.131  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -3.556  -1.192  -3.140  0.00  0.00    -0.150 OA
BRANCH  19  23
ATOM     22  C   LIG    1       -4.823   1.039  -1.468  0.00  0.00    +0.150 A 
ATOM     23  C   LIG    1       -4.117   0.017  -0.828  0.00  0.00    +0.191 A 
ATOM     24  C   LIG    1       -3.866   0.114   0.549  0.00  0.00    +0.150 A 
ATOM     25  C   LIG    1       -4.269   1.247   1.264  0.00  0.00    +0.048 A 
ATOM     26  C   LIG    1       -4.975   2.261   0.621  0.00  0.00    +0.007 A 
ATOM     27  C   LIG    1       -5.266   2.149  -0.737  0.00  0.00    +0.048 A 
BRANCH  22  29
ATOM     28  C   LIG    1       -4.402   1.806  -3.600  0.00  0.00    +0.277 C 
ATOM     29  O   LIG    1       -5.201   0.950  -2.778  0.00  0.00    -0.493 OA
ENDBRANCH  22  29
BRANCH  24  30
ATOM     30  O   LIG    1       -3.164  -0.868   1.204  0.00  0.00    -0.493 OA
ATOM     31  C   LIG    1       -4.002  -1.562   2.134  0.00  0.00    +0.277 C 
ENDBRANCH  24  30
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 6