REMARK  Name = BDB023217
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        0.693  -1.125   2.438  0.00  0.00    -0.265 OA
ATOM      2  C   LIG    1        0.599  -0.720   1.286  0.00  0.00    +0.298 C 
ATOM      3  N   LIG    1        1.797  -0.536   0.570  0.00  0.00    -0.179 N 
ATOM      4  H   LIG    1        2.589  -0.812   1.147  0.00  0.00    +0.177 HD
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1       -0.651  -0.518   0.585  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1       -1.789  -0.405   1.346  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1       -2.840  -0.233   0.501  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1       -2.404  -0.251  -0.813  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1       -3.366  -0.092  -1.817  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1       -4.711   0.078  -1.475  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1       -5.128   0.083  -0.135  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1       -3.012  -0.101  -3.110  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1       -4.170  -0.066   0.884  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1       -0.999  -0.444  -0.755  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1       -6.490   0.267   0.190  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1       -7.629  -0.037  -0.630  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1       -8.473   0.095   0.641  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1       -7.160  -0.147   1.392  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   2   5
BRANCH   3  19
ATOM     19  S   LIG    1        2.098   0.865  -0.298  0.00  0.00    +0.075 S 
ATOM     20  O   LIG    1        1.991   0.567  -1.709  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1        1.318   1.925   0.302  0.00  0.00    -0.150 OA
BRANCH  19  22
ATOM     22  C   LIG    1        3.821   1.167   0.072  0.00  0.00    +0.116 A 
ATOM     23  C   LIG    1        4.846   0.259  -0.334  0.00  0.00    +0.012 A 
ATOM     24  C   LIG    1        6.185   0.562   0.041  0.00  0.00    +0.025 A 
ATOM     25  C   LIG    1        7.216  -0.347  -0.295  0.00  0.00    +0.012 A 
ATOM     26  C   LIG    1        6.963  -1.513  -1.014  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1        5.671  -1.802  -1.412  0.00  0.00    +0.001 A 
ATOM     28  C   LIG    1        6.440   1.755   0.756  0.00  0.00    +0.125 A 
ATOM     29  C   LIG    1        5.422   2.618   1.145  0.00  0.00    +0.048 A 
ATOM     30  C   LIG    1        4.631  -0.934  -1.075  0.00  0.00    +0.010 A 
ATOM     31  C   LIG    1        4.111   2.327   0.804  0.00  0.00    +0.033 A 
BRANCH  28  32
ATOM     32  O   LIG    1        7.703   2.156   1.109  0.00  0.00    -0.506 OA
ATOM     33  H   LIG    1        8.323   1.844   0.430  0.00  0.00    +0.292 HD
ENDBRANCH  28  32
ENDBRANCH  19  22
ENDBRANCH   3  19
TORSDOF 5