REMARK  Name = BDB023313
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.355  -1.481  -0.147  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1        0.450  -1.810   0.375  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.228  -0.385  -1.002  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.159   0.117  -1.612  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.131   0.109  -1.048  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        2.097  -0.497  -0.281  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        3.267   0.160  -0.513  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1        3.069   1.192  -1.418  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        4.176   1.976  -1.760  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1        5.427   1.702  -1.197  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1        5.604   0.644  -0.293  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1        4.051   2.994  -2.623  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        4.497  -0.145   0.071  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1        1.693   1.154  -1.759  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1        6.872   0.391   0.274  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1        8.155   0.728  -0.280  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1        8.756  -0.239   0.745  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1        7.355  -0.854   0.804  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -1.746  -2.339   0.108  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1       -2.176  -2.859  -1.170  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -1.435  -3.264   1.181  0.00  0.00    -0.150 OA
BRANCH  19  26
ATOM     22  C   LIG    1       -3.623   0.945   3.928  0.00  0.00    +0.044 C 
ATOM     23  C   LIG    1       -3.698   0.350   2.543  0.00  0.00    -0.045 A 
ATOM     24  C   LIG    1       -2.721  -0.575   2.062  0.00  0.00    -0.017 A 
ATOM     25  C   LIG    1       -1.588  -0.988   2.971  0.00  0.00    +0.046 C 
ATOM     26  C   LIG    1       -2.877  -1.129   0.759  0.00  0.00    +0.153 A 
ATOM     27  C   LIG    1       -3.957  -0.726  -0.012  0.00  0.00    +0.151 A 
ATOM     28  O   LIG    1       -4.261  -1.162  -1.275  0.00  0.00    -0.484 OA
ATOM     29  C   LIG    1       -5.303  -0.279  -1.764  0.00  0.00    +0.109 C 
ATOM     30  C   LIG    1       -5.941   0.421  -0.551  0.00  0.00    +0.086 C 
ATOM     31  C   LIG    1       -6.325  -1.136  -2.512  0.00  0.00    +0.056 C 
ATOM     32  C   LIG    1       -4.657   0.724  -2.730  0.00  0.00    +0.056 C 
ATOM     33  C   LIG    1       -4.877   0.198   0.457  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1       -4.769   0.739   1.723  0.00  0.00    +0.011 A 
ENDBRANCH  19  26
ENDBRANCH   1  19
TORSDOF 4