REMARK  Name = BDB023157
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.498  -0.586   2.224  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1        0.901  -1.074   2.878  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        1.003   0.107   1.113  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1        1.737   0.625   0.285  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1       -0.446   0.119   1.042  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1       -1.020   0.686  -0.070  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1       -2.369   0.592   0.064  0.00  0.00    +0.140 A 
ATOM      8  C   LIG    1       -2.688  -0.033   1.258  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1       -4.044  -0.207   1.557  0.00  0.00    +0.136 A 
ATOM     10  C   LIG    1       -5.020   0.240   0.661  0.00  0.00    +0.062 A 
ATOM     11  C   LIG    1       -4.670   0.861  -0.548  0.00  0.00    +0.036 A 
ATOM     12  F   LIG    1       -4.418  -0.800   2.699  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1       -3.311   1.054  -0.855  0.00  0.00    +0.070 A 
ATOM     14  C   LIG    1       -1.450  -0.334   1.884  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  N   LIG    1       -5.671   1.318  -1.433  0.00  0.00    -0.330 N 
ATOM     16  C   LIG    1       -7.015   0.827  -1.558  0.00  0.00    +0.106 C 
ATOM     17  C   LIG    1       -7.078   1.585  -2.887  0.00  0.00    +0.038 C 
ATOM     18  C   LIG    1       -5.547   1.538  -2.847  0.00  0.00    +0.106 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1        3.110  -0.707   2.603  0.00  0.00    +0.076 S 
ATOM     20  O   LIG    1        3.665   0.629   2.642  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1        3.151  -1.561   3.773  0.00  0.00    -0.150 OA
BRANCH  19  23
ATOM     22  C   LIG    1        4.669  -1.063   0.306  0.00  0.00    +0.054 A 
ATOM     23  C   LIG    1        3.787  -1.630   1.245  0.00  0.00    +0.129 A 
ATOM     24  C   LIG    1        3.385  -2.977   1.151  0.00  0.00    +0.031 A 
ATOM     25  C   LIG    1        3.851  -3.779   0.114  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1        4.728  -3.244  -0.820  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1        5.137  -1.910  -0.716  0.00  0.00    +0.025 A 
BRANCH  22  28
ATOM     28  N   LIG    1        5.163   0.253   0.399  0.00  0.00    -0.343 N 
ATOM     29  H   LIG    1        4.702   0.774   1.157  0.00  0.00    +0.146 HD
BRANCH  28  31
ATOM     30  C   LIG    1        5.475   2.491  -0.515  0.00  0.00    +0.024 C 
ATOM     31  C   LIG    1        5.143   1.041  -0.835  0.00  0.00    +0.098 C 
ENDBRANCH  28  31
ENDBRANCH  22  28
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 6