REMARK  Name = BDB023328
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        2.637  -0.613   1.147  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1        3.280  -1.081   1.783  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        1.335  -0.585   1.669  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1        1.174  -0.963   2.822  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.266  -0.248   0.751  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1       -1.007  -0.168   1.264  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1       -1.851   0.112   0.235  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1       -1.144   0.222  -0.949  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1       -1.869   0.508  -2.110  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1       -3.260   0.656  -2.049  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1       -3.961   0.518  -0.844  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1       -1.247   0.634  -3.291  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1       -3.235   0.258   0.336  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        0.214  -0.018  -0.615  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1       -5.369   0.650  -0.788  0.00  0.00    -0.324 N 
ATOM     16  C   LIG    1       -6.381   0.487  -1.806  0.00  0.00    +0.031 C 
ATOM     17  C   LIG    1       -6.545   1.717  -2.686  0.00  0.00    +0.031 C 
ATOM     18  C   LIG    1       -6.266  -0.819  -2.586  0.00  0.00    +0.031 C 
ATOM     19  C   LIG    1       -7.413   0.434  -0.660  0.00  0.00    +0.044 C 
ATOM     20  C   LIG    1       -6.229   0.208   0.275  0.00  0.00    +0.108 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  21
ATOM     21  S   LIG    1        3.351   0.738   0.468  0.00  0.00    +0.078 S 
ATOM     22  O   LIG    1        2.534   1.884   0.806  0.00  0.00    -0.150 OA
ATOM     23  O   LIG    1        3.676   0.430  -0.908  0.00  0.00    -0.150 OA
BRANCH  21  25
ATOM     24  C   LIG    1        5.699  -0.192   1.615  0.00  0.00    +0.147 A 
ATOM     25  C   LIG    1        4.888   0.916   1.342  0.00  0.00    +0.150 A 
ATOM     26  C   LIG    1        5.276   2.202   1.746  0.00  0.00    +0.032 A 
ATOM     27  C   LIG    1        6.476   2.383   2.433  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1        7.283   1.284   2.718  0.00  0.00    +0.004 A 
ATOM     29  C   LIG    1        6.895   0.001   2.315  0.00  0.00    +0.047 A 
BRANCH  24  30
ATOM     30  O   LIG    1        5.244  -1.429   1.254  0.00  0.00    -0.490 OA
BRANCH  30  32
ATOM     31  C   LIG    1        5.564  -3.478   0.077  0.00  0.00    +0.048 C 
ATOM     32  C   LIG    1        6.249  -2.371   0.860  0.00  0.00    +0.226 C 
ENDBRANCH  30  32
ENDBRANCH  24  30
ENDBRANCH  21  25
ENDBRANCH   1  21
TORSDOF 6