frag_15.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:			acid group minus
#	Creating user name:	arthur
#	Creation time:		Thu Jan 15 22:07:16 1998

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 22:08:45 1998

@<TRIPOS>MOLECULE
acid group minus
    4     3     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C          -0.0108    0.0291    0.0007 C.2       1 CO2MINUS    0.0000 
      2 O           1.2487   -0.0092    0.0010 O.co2     1 CO2MINUS    0.0000 
      3 O          -0.6709    1.1023    0.0000 O.co2     1 CO2MINUS    0.0000 
      4 H1         -0.5564   -0.9134    0.0010 H.spc     1 CO2MINUS    0.0000 
@<TRIPOS>BOND
     1    1    2 ar   
     2    1    3 ar   
     3    1    4 1    
@<TRIPOS>SUBSTRUCTURE
     1 CO2MINUS     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