REMARK  Name = BDB023227
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -2.147  -0.471   2.236  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -2.380  -0.845   1.321  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.917   0.172   2.433  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.674   0.844   3.423  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.018  -0.041   1.342  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.229   0.605   1.406  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        1.937   0.276   0.294  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        1.202  -0.584  -0.503  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        1.789  -1.027  -1.694  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        3.073  -0.595  -2.042  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        3.793   0.287  -1.221  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        1.131  -1.865  -2.507  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        3.219   0.730  -0.015  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1       -0.030  -0.788   0.174  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        5.093   0.701  -1.583  0.00  0.00    -0.324 N 
ATOM     16  C   LIG    1        5.656   0.761  -2.904  0.00  0.00    +0.147 C 
ATOM     17  C   LIG    1        6.767   1.661  -2.321  0.00  0.00    +0.140 C 
ATOM     18  F   LIG    1        7.075   2.760  -3.055  0.00  0.00    -0.239 F 
ATOM     19  C   LIG    1        8.054   0.943  -1.947  0.00  0.00    +0.050 C 
ATOM     20  C   LIG    1        5.779   1.891  -1.158  0.00  0.00    +0.147 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  21
ATOM     21  S   LIG    1       -3.483  -0.093   3.155  0.00  0.00    +0.078 S 
ATOM     22  O   LIG    1       -3.839   1.288   2.915  0.00  0.00    -0.150 OA
ATOM     23  O   LIG    1       -3.282  -0.629   4.483  0.00  0.00    -0.150 OA
BRANCH  21  25
ATOM     24  C   LIG    1       -4.891  -1.132   1.008  0.00  0.00    +0.147 A 
ATOM     25  C   LIG    1       -4.768  -1.062   2.398  0.00  0.00    +0.150 A 
ATOM     26  C   LIG    1       -5.664  -1.756   3.220  0.00  0.00    +0.032 A 
ATOM     27  C   LIG    1       -6.678  -2.523   2.645  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1       -6.792  -2.605   1.257  0.00  0.00    +0.004 A 
ATOM     29  C   LIG    1       -5.895  -1.918   0.437  0.00  0.00    +0.047 A 
BRANCH  24  30
ATOM     30  O   LIG    1       -3.976  -0.515   0.195  0.00  0.00    -0.490 OA
BRANCH  30  32
ATOM     31  C   LIG    1       -3.434   1.458  -1.031  0.00  0.00    +0.048 C 
ATOM     32  C   LIG    1       -4.564   0.614  -0.471  0.00  0.00    +0.226 C 
ENDBRANCH  30  32
ENDBRANCH  24  30
ENDBRANCH  21  25
ENDBRANCH   1  21
TORSDOF 6