frag_52.mol2

药物开发中的基于结构的从头设计代码

#	Name:			sulfonamide
#	Creating user name:	arthur
#	Creation time:		Thu Jan 15 23:31:31 1998

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 23:35:02 1998

@<TRIPOS>MOLECULE
sulfonamide
    7     6     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 S          -0.0651   -0.1990   -0.1618 S.o2      1 SULFONAMIDE    0.0000 
      2 O           1.0645    0.5275   -0.7094 O.2       1 SULFONAMIDE    0.0000 
      3 O          -1.0518   -0.7774   -1.0537 O.2       1 SULFONAMIDE    0.0000 
      4 N          -0.8311    0.7553    0.9292 N.am      1 SULFONAMIDE    0.0000 
      5 H1         -0.3318    1.4852    1.3975 H.spc     1 SULFONAMIDE    0.0000 
      6 H3          0.2828   -0.9238    0.4473 H.spc     1 SULFONAMIDE    0.0000 
      7 H4         -1.7862    0.5785    1.1694 H.spc     1 SULFONAMIDE    0.0000 
@<TRIPOS>BOND
     1    1    2 2    
     2    1    3 2    
     3    1    4 1    
     4    4    5 1    
     5    1    6 1    
     6    4    7 1    
@<TRIPOS>SUBSTRUCTURE
     1 SULFONAMIDE     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