REMARK  Name = BDB023289
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.018  -0.119   1.885  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.809  -0.708   1.874  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.049   1.051   1.125  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1        1.024   1.783   1.049  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -1.194   1.275   0.419  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1       -2.213   0.362   0.541  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1       -3.250   0.811  -0.219  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1       -2.913   2.007  -0.835  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1       -3.875   2.608  -1.654  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1       -5.123   2.001  -1.828  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1       -5.436   0.785  -1.202  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1       -3.615   3.767  -2.275  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1       -4.482   0.174  -0.366  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1       -1.588   2.299  -0.422  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1       -6.706   0.195  -1.379  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1       -7.603   0.372  -2.488  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1       -8.355  -0.856  -1.966  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1       -7.052  -1.192  -1.234  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1        1.254  -0.657   2.842  0.00  0.00    +0.075 S 
ATOM     20  O   LIG    1        1.588   0.398   3.768  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1        0.829  -1.954   3.329  0.00  0.00    -0.150 OA
BRANCH  19  29
ATOM     22  C   LIG    1        4.413  -1.562  -0.368  0.00  0.00    +0.124 A 
ATOM     23  C   LIG    1        4.688  -0.528   0.558  0.00  0.00    -0.001 A 
ATOM     24  C   LIG    1        5.991   0.238   0.415  0.00  0.00    +0.039 C 
ATOM     25  C   LIG    1        6.022   1.547   1.193  0.00  0.00    +0.005 C 
ATOM     26  C   LIG    1        5.573   1.297   2.618  0.00  0.00    +0.005 C 
ATOM     27  C   LIG    1        4.125   0.815   2.642  0.00  0.00    +0.037 C 
ATOM     28  C   LIG    1        3.784  -0.248   1.619  0.00  0.00    -0.014 A 
ATOM     29  C   LIG    1        2.566  -0.959   1.660  0.00  0.00    +0.112 A 
ATOM     30  C   LIG    1        2.305  -1.978   0.730  0.00  0.00    +0.032 A 
ATOM     31  C   LIG    1        3.225  -2.283  -0.271  0.00  0.00    +0.048 A 
BRANCH  22  33
ATOM     32  C   LIG    1        5.155  -2.836  -2.251  0.00  0.00    +0.277 C 
ATOM     33  O   LIG    1        5.375  -1.784  -1.320  0.00  0.00    -0.495 OA
ENDBRANCH  22  33
ENDBRANCH  19  29
ENDBRANCH   1  19
TORSDOF 5