struct_028.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_030
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:49:53 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:50:55 1999

@<TRIPOS>MOLECULE
struct_030
   23    25     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C          -0.1658   -0.6964   -0.4226 C.ar      1 PHENYL      0.0000 
      2 C           1.1683   -0.3651   -0.1630 C.ar      1 PHENYL      0.0000 
      3 C           1.5222    0.9567    0.1280 C.ar      1 PHENYL      0.0000 
      4 C           0.5423    1.9528    0.1602 C.ar      1 PHENYL      0.0000 
      5 C          -0.7916    1.6260   -0.0981 C.ar      1 PHENYL      0.0000 
      6 C          -1.1413    0.3042   -0.3882 C.ar      1 PHENYL      0.0000 
      7 C7          2.2070   -1.4588   -0.2042 C.2       1 PHENYL      0.0000 
      8 C8          1.7345   -2.8546   -0.5286 C.ar      1 PHENYL      0.0000 
      9 C9          0.3726   -3.0627   -0.7711 C.ar      1 PHENYL      0.0000 
     10 O10        -0.5490   -2.0103   -0.7171 O.3       1 PHENYL      0.0000 
     11 C11         2.6325   -3.9257   -0.5882 C.ar      1 PHENYL      0.0000 
     12 C12         2.1714   -5.2096   -0.8919 C.ar      1 PHENYL      0.0000 
     13 C13         0.8118   -5.4217   -1.1357 C.ar      1 PHENYL      0.0000 
     14 C14        -0.0824   -4.3492   -1.0744 C.ar      1 PHENYL      0.0000 
     15 O15         3.3841   -1.2235    0.0162 O.2       1 PHENYL      0.0000 
     16 H1          2.5566    1.2156    0.3298 H         1 PHENYL      0.0000 
     17 H2          0.8167    2.9788    0.3855 H         1 PHENYL      0.0000 
     18 H3         -1.5549    2.3976   -0.0734 H         1 PHENYL      0.0000 
     19 H4         -2.1772    0.0503   -0.5886 H         1 PHENYL      0.0000 
     20 H5          3.6893   -3.7663   -0.3995 H         1 PHENYL      0.0000 
     21 H6          2.8680   -6.0411   -0.9384 H         1 PHENYL      0.0000 
     22 H7          0.4508   -6.4178   -1.3723 H         1 PHENYL      0.0000 
     23 H8         -1.1383   -4.5139   -1.2634 H         1 PHENYL      0.0000 
@<TRIPOS>BOND
     1    1    2 ar   
     2    1    6 ar   
     3    6    5 ar   
     4    5    4 ar   
     5    4    3 ar   
     6    3    2 ar   
     7    2    7 1    
     8    7    8 1    
     9    8    9 ar   
    10    9   10 1    
    11    1   10 1    
    12    8   11 ar   
    13   11   12 ar   
    14   12   13 ar   
    15   13   14 ar   
    16    9   14 ar   
    17    7   15 2    
    18    3   16 1    
    19    4   17 1    
    20    5   18 1    
    21    6   19 1    
    22   11   20 1    
    23   12   21 1    
    24   13   22 1    
    25   14   23 1    
@<TRIPOS>SUBSTRUCTURE
     1 PHENYL      1 PERM              0 ****  ****    0 ROOT 
@<TRIPOS>NORMAL
@<TRIPOS>FF_PBC
FORCE_FIELD_SETUP_FEATURE Force Field Setup information
v1.0  0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 NONE 0 0 0 0 0 0 0 0 0 0 0 0 0