REMARK  Name = BDB046739
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.220   0.588  -0.894  0.00  0.00    +0.092 A 
ATOM      2  C   LIG    1       -1.111   1.051  -0.722  0.00  0.00    +0.153 A 
ATOM      3  C   LIG    1       -2.189   0.156  -0.691  0.00  0.00    +0.076 A 
ATOM      4  C   LIG    1       -1.888  -1.185  -0.792  0.00  0.00    +0.073 A 
ATOM      5  N   LIG    1       -2.730  -2.303  -0.776  0.00  0.00    -0.295 N 
ATOM      6  C   LIG    1       -1.950  -3.473  -0.911  0.00  0.00    +0.330 A 
ATOM      7  N   LIG    1       -0.611  -3.038  -1.017  0.00  0.00    -0.295 N 
ATOM      8  C   LIG    1        0.533  -3.892  -1.167  0.00  0.00    +0.154 C 
ATOM      9  O   LIG    1       -2.351  -4.626  -0.931  0.00  0.00    -0.246 OA
ATOM     10  C   LIG    1       -4.156  -2.265  -0.627  0.00  0.00    +0.154 C 
ATOM     11  C   LIG    1       -0.575  -1.641  -0.944  0.00  0.00    +0.072 A 
ATOM     12  C   LIG    1        0.499  -0.778  -1.002  0.00  0.00    +0.056 A 
ENDROOT
BRANCH   1  13
ATOM     13  N   LIG    1        1.300   1.528  -0.877  0.00  0.00    -0.213 N 
ATOM     14  H   LIG    1        1.062   2.463  -1.218  0.00  0.00    +0.174 HD
BRANCH  13  15
ATOM     15  S   LIG    1        2.150   1.690   0.586  0.00  0.00    +0.073 S 
ATOM     16  O   LIG    1        1.262   1.376   1.682  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1        2.824   2.969   0.517  0.00  0.00    -0.150 OA
BRANCH  15  20
ATOM     18  C   LIG    1        2.555  -1.007   2.364  0.00  0.00    +0.046 C 
ATOM     19  C   LIG    1        3.504  -0.705   1.239  0.00  0.00    -0.024 A 
ATOM     20  C   LIG    1        3.415   0.439   0.418  0.00  0.00    +0.114 A 
ATOM     21  C   LIG    1        4.355   0.659  -0.602  0.00  0.00    +0.067 A 
ATOM     22  C   LIG    1        5.369  -0.263  -0.814  0.00  0.00    +0.125 A 
ATOM     23  F   LIG    1        6.257  -0.054  -1.793  0.00  0.00    -0.205 F 
ATOM     24  C   LIG    1        5.472  -1.401  -0.028  0.00  0.00    +0.039 A 
ATOM     25  C   LIG    1        4.547  -1.619   0.994  0.00  0.00    +0.008 A 
ENDBRANCH  15  20
ENDBRANCH  13  15
ENDBRANCH   1  13
BRANCH   2  26
ATOM     26  O   LIG    1       -1.294   2.421  -0.672  0.00  0.00    -0.454 OA
BRANCH  26  27
ATOM     27  C   LIG    1       -2.200   2.901   0.245  0.00  0.00    +0.129 A 
ATOM     28  C   LIG    1       -3.177   3.781  -0.221  0.00  0.00    +0.046 A 
ATOM     29  C   LIG    1       -4.104   4.321   0.671  0.00  0.00    +0.004 A 
ATOM     30  C   LIG    1       -4.041   3.994   2.026  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1       -3.047   3.133   2.493  0.00  0.00    +0.004 A 
ATOM     32  C   LIG    1       -2.119   2.590   1.604  0.00  0.00    +0.046 A 
ENDBRANCH  26  27
ENDBRANCH   2  26
TORSDOF 5