REMARK  Name = BDB046729
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.384  -2.757   1.633  0.00  0.00    -0.216 N 
ATOM      2  H   LIG    1       -0.622  -3.472   2.321  0.00  0.00    +0.174 HD
ENDROOT
BRANCH   1   8
ATOM      3  C   LIG    1       -5.149   1.700   0.431  0.00  0.00    +0.154 C 
ATOM      4  N   LIG    1       -3.745   1.550   0.678  0.00  0.00    -0.295 N 
ATOM      5  C   LIG    1       -3.092   0.339   0.932  0.00  0.00    +0.070 A 
ATOM      6  C   LIG    1       -1.733   0.613   1.101  0.00  0.00    +0.071 A 
ATOM      7  C   LIG    1       -0.815  -0.382   1.359  0.00  0.00    +0.052 A 
ATOM      8  C   LIG    1       -1.303  -1.689   1.442  0.00  0.00    +0.050 A 
ATOM      9  C   LIG    1       -2.673  -1.972   1.268  0.00  0.00    +0.026 A 
ATOM     10  N   LIG    1       -1.548   1.992   0.946  0.00  0.00    -0.295 N 
ATOM     11  C   LIG    1       -0.288   2.673   1.023  0.00  0.00    +0.154 C 
ATOM     12  C   LIG    1       -3.590  -0.945   1.013  0.00  0.00    +0.030 A 
ATOM     13  C   LIG    1       -2.795   2.596   0.676  0.00  0.00    +0.330 A 
ATOM     14  O   LIG    1       -3.008   3.782   0.476  0.00  0.00    -0.246 OA
ENDBRANCH   1   8
BRANCH   1  15
ATOM     15  S   LIG    1        0.291  -3.468   0.250  0.00  0.00    +0.072 S 
ATOM     16  O   LIG    1       -0.720  -3.552  -0.781  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1        0.988  -4.652   0.709  0.00  0.00    -0.150 OA
BRANCH  15  18
ATOM     18  C   LIG    1        1.516  -2.279  -0.234  0.00  0.00    +0.109 A 
ATOM     19  C   LIG    1        1.257  -1.415  -1.304  0.00  0.00    +0.036 A 
ATOM     20  C   LIG    1        2.212  -0.458  -1.675  0.00  0.00    -0.004 A 
ATOM     21  C   LIG    1        1.930   0.481  -2.813  0.00  0.00    +0.042 C 
ATOM     22  C   LIG    1        3.214   1.145  -3.286  0.00  0.00    +0.046 C 
ATOM     23  C   LIG    1        3.998   1.618  -2.075  0.00  0.00    +0.229 C 
ATOM     24  O   LIG    1        4.399   0.531  -1.235  0.00  0.00    -0.492 OA
ATOM     25  C   LIG    1        3.411  -0.376  -0.956  0.00  0.00    +0.124 A 
ATOM     26  C   LIG    1        3.676  -1.265   0.088  0.00  0.00    +0.048 A 
ATOM     27  C   LIG    1        2.729  -2.222   0.454  0.00  0.00    +0.032 A 
ENDBRANCH  15  18
ENDBRANCH   1  15
TORSDOF 3