frag_54.mol2

药物开发中的基于结构的从头设计代码

#	Name:			thiophene
#	Creating user name:	tang
#	Creation time:		Mon Aug 26 14:11:55 1996

#	Modifying user name:	tang
#	Modification time:	Mon Aug 26 14:11:55 1996

@<TRIPOS>MOLECULE
thiophene
    9     9     1     1     0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
      1 S1          0.0000    1.8378   -0.0014 S.3       1 THIOPHENE    0.0000 
      2 C1          1.2416    0.5608    0.0001 C.2       1 THIOPHENE    0.0000 
      3 C2          0.7346   -0.6746   -0.0002 C.2       1 THIOPHENE    0.0000 
      4 C3         -0.7346   -0.6745   -0.0001 C.2       1 THIOPHENE    0.0000 
      5 C4         -1.2416    0.5607    0.0001 C.2       1 THIOPHENE    0.0000 
      6 H1          2.3093    0.7777    0.0009 H.spc     1 THIOPHENE    0.0000 
      7 H2          1.3366   -1.5829   -0.0001 H.spc     1 THIOPHENE    0.0000 
      8 H3         -1.3367   -1.5829   -0.0004 H.spc     1 THIOPHENE    0.0000 
      9 H4         -2.3093    0.7778    0.0010 H.spc     1 THIOPHENE    0.0000 
@<TRIPOS>BOND
     1    1    2 1    
     2    1    5 1    
     3    2    3 2    
     4    5    4 2    
     5    3    4 1    
     6    2    6 1    
     7    3    7 1    
     8    4    8 1    
     9    5    9 1    
@<TRIPOS>SUBSTRUCTURE
     1 THIOPHENE     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 2 0 0 0 0 0 0 0 0 0 0 0 0