struct_058.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_069
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 21:11:47 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 21:16:03 1999

@<TRIPOS>MOLECULE
struct_069
   23    24     2     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C          -0.3542    1.3347   -0.4043 C.ar      1 PHENYL      0.0000 
      2 N2          0.8817    1.2859   -0.9412 N.ar      1 PHENYL      0.0000 
      3 C           1.9779    1.4555   -0.1727 C.ar      1 PHENYL      0.0000 
      4 N4          1.8587    1.6639    1.1551 N.ar      1 PHENYL      0.0000 
      5 C           0.6455    1.7231    1.7403 C.ar      1 PHENYL      0.0000 
      6 C          -0.5054    1.5584    0.9662 C.ar      1 PHENYL      0.0000 
      7 C7          3.3666    1.4172   -0.8055 C.3       1 PHENYL      0.0000 
      8 C           4.0609    2.7544   -0.5222 C.ar      2 PHENYL      0.0000 
      9 C           5.1481    2.8348    0.3558 C.ar      2 PHENYL      0.0000 
     10 C           5.7682    4.0640    0.5988 C.ar      2 PHENYL      0.0000 
     11 C           5.3028    5.2205   -0.0331 C.ar      2 PHENYL      0.0000 
     12 C           4.2155    5.1456   -0.9080 C.ar      2 PHENYL      0.0000 
     13 C           3.5971    3.9156   -1.1502 C.ar      2 PHENYL      0.0000 
     14 H1         -1.2226    1.2002   -1.0398 H         1 PHENYL      0.0000 
     15 H2          0.5713    1.8982    2.8081 H         1 PHENYL      0.0000 
     16 H3         -1.4915    1.6029    1.4178 H         1 PHENYL      0.0000 
     17 H4          3.2836    1.2699   -1.8934 H         1 PHENYL      0.0000 
     18 H5          3.9219    0.5668   -0.3817 H         1 PHENYL      0.0000 
     19 H6          5.5169    1.9445    0.8550 H         2 PHENYL      0.0000 
     20 H7          6.6124    4.1208    1.2792 H         2 PHENYL      0.0000 
     21 H8          5.7846    6.1749    0.1555 H         2 PHENYL      0.0000 
     22 H9          3.8514    6.0427   -1.3992 H         2 PHENYL      0.0000 
     23 H10         2.7516    3.8642   -1.8291 H         2 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    3    7 1    
     8    8    9 ar   
     9    8   13 ar   
    10   13   12 ar   
    11   12   11 ar   
    12   11   10 ar   
    13   10    9 ar   
    14    7    8 1    
    15    1   14 1    
    16    5   15 1    
    17    6   16 1    
    18    7   17 1    
    19    7   18 1    
    20    9   19 1    
    21   10   20 1    
    22   11   21 1    
    23   12   22 1    
    24   13   23 1    
@<TRIPOS>SUBSTRUCTURE
     1 PHENYL      1 PERM              0 ****  ****    1 ROOT 
     2 PHENYL      8 PERM              0 ****  ****    1  
@<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