frag_49.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:			C=S
#	Creating user name:	arthur
#	Creation time:		Thu Jan 15 23:25:45 1998

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 23:26:37 1998

@<TRIPOS>MOLECULE
C=S
    4     3     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C           0.0000    0.0000    0.0000 C.2       1 THIONYL     0.0000 
      2 S           1.7100    0.0000    0.0000 S.2       1 THIONYL     0.0000 
      3 H1         -0.5445    0.6669    0.6669 H.spc     1 THIONYL     0.0000 
      4 H2         -0.5445   -0.6669   -0.6669 H.spc     1 THIONYL     0.0000 
@<TRIPOS>BOND
     1    1    2 2    
     2    1    3 1    
     3    1    4 1    
@<TRIPOS>SUBSTRUCTURE
     1 THIONYL     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