REMARK  Name = BDB003554
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.492   0.747   0.263  0.00  0.00    -0.015 A 
ATOM      2  C   LIG    1       -2.029  -0.548  -0.029  0.00  0.00    +0.036 A 
ATOM      3  C   LIG    1       -0.889  -1.070   0.604  0.00  0.00    +0.101 A 
ATOM      4  C   LIG    1       -0.205  -0.298   1.545  0.00  0.00    +0.062 A 
ATOM      5  C   LIG    1       -0.670   0.987   1.856  0.00  0.00    +0.015 A 
ATOM      6  C   LIG    1       -1.789   1.511   1.205  0.00  0.00    +0.009 A 
ENDROOT
BRANCH   1   8
ATOM      7  C   LIG    1       -4.929   1.467   0.264  0.00  0.00    +0.018 A 
ATOM      8  C   LIG    1       -3.694   1.278  -0.402  0.00  0.00    -0.004 A 
ATOM      9  C   LIG    1       -3.610   1.617  -1.769  0.00  0.00    +0.012 A 
ATOM     10  C   LIG    1       -4.711   2.131  -2.453  0.00  0.00    +0.039 A 
ATOM     11  C   LIG    1       -5.908   2.316  -1.777  0.00  0.00    +0.124 A 
ATOM     12  F   LIG    1       -6.964   2.813  -2.433  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1       -6.027   1.993  -0.432  0.00  0.00    +0.053 A 
BRANCH   7  15
ATOM     14  C   LIG    1       -5.506  -0.695   1.857  0.00  0.00    +0.090 C 
ATOM     15  S   LIG    1       -5.185   1.083   1.999  0.00  0.00    -0.128 S 
ENDBRANCH   7  15
ENDBRANCH   1   8
BRANCH   3  16
ATOM     16  S   LIG    1       -0.369  -2.714   0.175  0.00  0.00    -0.005 S 
ATOM     17  O   LIG    1       -1.369  -3.623   0.698  0.00  0.00    -0.170 OA
ATOM     18  O   LIG    1        1.042  -2.867   0.466  0.00  0.00    -0.170 OA
ATOM     19  C   LIG    1       -0.473  -2.772  -1.595  0.00  0.00    +0.200 C 
ENDBRANCH   3  16
BRANCH   4  20
ATOM     20  C   LIG    1        0.899  -0.831   2.362  0.00  0.00    +0.248 C 
ATOM     21  N   LIG    1        2.183  -0.300   2.210  0.00  0.00    -0.300 N 
ATOM     22  C   LIG    1        3.240  -0.886   3.021  0.00  0.00    +0.132 C 
ATOM     23  O   LIG    1        0.593  -1.692   3.183  0.00  0.00    -0.270 OA
BRANCH  21  24
ATOM     24  C   LIG    1        2.588   0.663   1.178  0.00  0.00    +0.111 C 
BRANCH  24  25
ATOM     25  C   LIG    1        2.765   0.072  -0.237  0.00  0.00    +0.006 C 
ATOM     26  C   LIG    1        3.955  -0.906  -0.303  0.00  0.00    +0.005 C 
ATOM     27  C   LIG    1        4.498  -1.043  -1.720  0.00  0.00    +0.000 C 
ATOM     28  C   LIG    1        5.039   0.288  -2.244  0.00  0.00    +0.000 C 
ATOM     29  C   LIG    1        4.334   1.506  -1.647  0.00  0.00    +0.000 C 
ATOM     30  C   LIG    1        2.886   1.198  -1.288  0.00  0.00    +0.005 C 
ENDBRANCH  24  25
ENDBRANCH  21  24
ENDBRANCH   4  20
TORSDOF 6