REMARK  Name = BDB032622
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.074   2.780   0.663  0.00  0.00    +0.201 A 
ATOM      2  S   LIG    1       -0.543   2.184   1.115  0.00  0.00    -0.029 S 
ATOM      3  C   LIG    1       -0.175   2.079  -0.568  0.00  0.00    +0.136 A 
ATOM      4  N   LIG    1       -1.146   2.521  -1.344  0.00  0.00    -0.139 NA
ATOM      5  N   LIG    1       -2.248   2.941  -0.625  0.00  0.00    -0.124 NA
ENDROOT
BRANCH   3   6
ATOM      6  C   LIG    1        1.114   1.566  -1.030  0.00  0.00    +0.045 A 
ATOM      7  C   LIG    1        1.799   2.217  -2.059  0.00  0.00    +0.133 A 
ATOM      8  F   LIG    1        1.306   3.338  -2.606  0.00  0.00    -0.205 F 
ATOM      9  C   LIG    1        3.019   1.742  -2.529  0.00  0.00    +0.039 A 
ATOM     10  C   LIG    1        3.577   0.590  -1.973  0.00  0.00    +0.011 A 
ATOM     11  C   LIG    1        2.921  -0.100  -0.941  0.00  0.00    -0.017 A 
ATOM     12  C   LIG    1        1.687   0.403  -0.483  0.00  0.00    +0.022 A 
BRANCH  11  13
ATOM     13  C   LIG    1        3.502  -1.319  -0.356  0.00  0.00    -0.018 A 
ATOM     14  C   LIG    1        3.865  -2.408  -1.166  0.00  0.00    +0.008 A 
ATOM     15  C   LIG    1        4.413  -3.567  -0.610  0.00  0.00    +0.001 A 
ATOM     16  C   LIG    1        4.609  -3.656   0.765  0.00  0.00    +0.000 A 
ATOM     17  C   LIG    1        4.257  -2.588   1.586  0.00  0.00    +0.001 A 
ATOM     18  C   LIG    1        3.708  -1.430   1.030  0.00  0.00    +0.008 A 
ENDBRANCH  11  13
ENDBRANCH   3   6
BRANCH   1  19
ATOM     19  N   LIG    1       -3.124   3.178   1.574  0.00  0.00    -0.192 N 
ATOM     20  H   LIG    1       -3.841   3.739   1.119  0.00  0.00    +0.176 HD
BRANCH  19  22
ATOM     21  O   LIG    1       -2.877   1.535   3.494  0.00  0.00    -0.150 OA
ATOM     22  S   LIG    1       -3.811   1.926   2.460  0.00  0.00    +0.074 S 
ATOM     23  O   LIG    1       -5.156   2.351   2.788  0.00  0.00    -0.150 OA
BRANCH  22  24
ATOM     24  C   LIG    1       -3.964   0.574   1.314  0.00  0.00    +0.109 A 
ATOM     25  C   LIG    1       -4.908   0.655   0.285  0.00  0.00    +0.029 A 
ATOM     26  C   LIG    1       -5.027  -0.401  -0.618  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1       -4.217  -1.530  -0.485  0.00  0.00    +0.000 A 
ATOM     28  C   LIG    1       -3.291  -1.614   0.556  0.00  0.00    +0.002 A 
ATOM     29  C   LIG    1       -3.164  -0.564   1.464  0.00  0.00    +0.029 A 
ENDBRANCH  22  24
ENDBRANCH  19  22
ENDBRANCH   1  19
TORSDOF 5