frag_51.mol2

来自「药物开发中的基于结构的从头设计代码」· MOL2 代码 · 共 32 行

#	Name:			sulfone
#	Creating user name:	arthur
#	Creation time:		Thu Jan 15 23:28:58 1998

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 23:30:18 1998

@<TRIPOS>MOLECULE
sulfone
    5     4     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 S1          0.0856    0.0413   -0.1540 S.o2      1 SULFONYL    0.0000 
      2 O           1.5297    0.0753   -0.2809 O.2       1 SULFONYL    0.0000 
      3 O          -0.7516    0.3477   -1.2975 O.2       1 SULFONYL    0.0000 
      4 H1         -0.1862    0.6337    0.6148 H.spc     1 SULFONYL    0.0000 
      5 H2         -0.1862   -0.8563    0.2155 H.spc     1 SULFONYL    0.0000 
@<TRIPOS>BOND
     1    1    2 2    
     2    1    3 2    
     3    1    4 1    
     4    1    5 1    
@<TRIPOS>SUBSTRUCTURE
     1 SULFONYL     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