frag_50.mol2

来自「药物开发中的基于结构的从头设计代码」· MOL2 代码 · 共 30 行

#	Name:			sulfoxide
#	Creating user name:	arthur
#	Creation time:		Thu Jan 15 23:27:24 1998

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 23:28:02 1998

@<TRIPOS>MOLECULE
sulfoxide
    4     3     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 S          -0.0070   -0.0091   -0.0052 S.o       1 SULFOXYL    0.0000 
      2 O           1.4263    0.1579   -0.1471 O.2       1 SULFOXYL    0.0000 
      3 H1         -0.4345    0.4139   -0.8142 H.spc     1 SULFOXYL    0.0000 
      4 H2         -0.3179    0.6729    0.6688 H.spc     1 SULFOXYL    0.0000 
@<TRIPOS>BOND
     1    1    2 2    
     2    1    3 1    
     3    1    4 1    
@<TRIPOS>SUBSTRUCTURE
     1 SULFOXYL     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