frag_53.mol2

药物开发中的基于结构的从头设计代码

#	Name:			sulfonic acid
#	Creating user name:	arthur
#	Creation time:		Thu Jan 15 23:36:15 1998

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 23:37:34 1998

@<TRIPOS>MOLECULE
sulfonic acid
    6     5     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 S          -0.1041   -0.2013   -0.1064 S.o2      1 SULFONATE    0.0000 
      2 O           1.2846    0.2183   -0.1327 O.2       1 SULFONATE    0.0000 
      3 O          -0.9147   -0.1035   -1.3058 O.2       1 SULFONATE    0.0000 
      4 O          -0.8076    0.5026    1.0195 O.3       1 SULFONATE    0.0000 
      5 H1         -0.8557    1.4373    0.8519 H.spc     1 SULFONATE    0.0000 
      6 H2         -0.1467   -1.1495    0.2336 H.spc     1 SULFONATE    0.0000 
@<TRIPOS>BOND
     1    1    2 2    
     2    1    3 2    
     3    1    4 1    
     4    4    5 1    
     5    1    6 1    
@<TRIPOS>SUBSTRUCTURE
     1 SULFONATE     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