REMARK  Name = BDB028664
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.844  -1.226  -0.559  0.00  0.00    +0.135 A 
ATOM      2  C   LIG    1       -0.035  -0.079  -0.445  0.00  0.00    +0.106 A 
ATOM      3  C   LIG    1       -0.456   0.976   0.340  0.00  0.00    +0.173 A 
ATOM      4  O   LIG    1        0.482   1.959   0.315  0.00  0.00    -0.353 OA
ATOM      5  N   LIG    1        1.543   1.565  -0.485  0.00  0.00    -0.060 NA
ATOM      6  C   LIG    1       -1.655   1.004   1.043  0.00  0.00    +0.055 A 
ATOM      7  C   LIG    1       -2.475  -0.133   0.930  0.00  0.00    -0.019 A 
ATOM      8  C   LIG    1        1.220   0.354  -0.946  0.00  0.00    +0.192 A 
ATOM      9  C   LIG    1       -2.067  -1.227   0.139  0.00  0.00    +0.052 A 
ENDROOT
BRANCH   1  11
ATOM     10  C   LIG    1       -1.170  -3.418  -1.439  0.00  0.00    +0.277 C 
ATOM     11  O   LIG    1       -0.370  -2.245  -1.339  0.00  0.00    -0.494 OA
ENDBRANCH   1  11
BRANCH   8  12
ATOM     12  N   LIG    1        2.018  -0.410  -1.784  0.00  0.00    -0.196 N 
ATOM     13  H   LIG    1        1.733  -1.369  -1.979  0.00  0.00    +0.175 HD
BRANCH  12  14
ATOM     14  S   LIG    1        3.574  -0.030  -2.223  0.00  0.00    +0.075 S 
ATOM     15  O   LIG    1        3.556   1.229  -2.939  0.00  0.00    -0.150 OA
ATOM     16  O   LIG    1        4.139  -1.207  -2.850  0.00  0.00    -0.150 OA
BRANCH  14  17
ATOM     17  C   LIG    1        4.437   0.206  -0.695  0.00  0.00    +0.130 A 
ATOM     18  C   LIG    1        4.507  -0.803   0.269  0.00  0.00    +0.103 A 
ATOM     19 CL   LIG    1        3.752  -2.349   0.103  0.00  0.00    -0.079 Cl
ATOM     20  C   LIG    1        5.213  -0.549   1.449  0.00  0.00    +0.144 A 
ATOM     21  F   LIG    1        5.299  -1.487   2.405  0.00  0.00    -0.204 F 
ATOM     22  C   LIG    1        5.840   0.675   1.674  0.00  0.00    +0.040 A 
ATOM     23  C   LIG    1        5.768   1.675   0.710  0.00  0.00    +0.005 A 
ATOM     24  C   LIG    1        5.069   1.443  -0.474  0.00  0.00    +0.030 A 
ENDBRANCH  14  17
ENDBRANCH  12  14
ENDBRANCH   8  12
BRANCH   7  25
ATOM     25  C   LIG    1       -3.799  -0.173   1.663  0.00  0.00    +0.178 C 
BRANCH  25  26
ATOM     26  N   LIG    1       -4.762   0.752   1.081  0.00  0.00    -0.267 N 
ATOM     27  N   LIG    1       -4.980   1.951   1.658  0.00  0.00    -0.179 NA
ATOM     28  C   LIG    1       -5.909   2.512   0.880  0.00  0.00    +0.134 A 
ATOM     29  C   LIG    1       -6.296   1.675  -0.182  0.00  0.00    +0.041 A 
ATOM     30  C   LIG    1       -5.541   0.537  -0.022  0.00  0.00    +0.108 A 
ENDBRANCH  25  26
ENDBRANCH   7  25
TORSDOF 6