frag_09.mol2

药物开发中的基于结构的从头设计代码

#	Name:			water
#	Creating user name:	tang
#	Creation time:		Mon Aug 26 14:10:29 1996

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 21:48:21 1998

@<TRIPOS>MOLECULE
water
    3     2     1     1     0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
      1 O1          0.0000   -0.3877    0.0000 O.3       1 WATER       0.0000 
      2 H1          0.7511    0.1939    0.0000 H.spc     1 WATER       0.0000 
      3 H2         -0.7512    0.1939    0.0000 H.spc     1 WATER       0.0000 
@<TRIPOS>BOND
     1    1    2 1    
     2    1    3 1    
@<TRIPOS>SUBSTRUCTURE
     1 WATER       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 2 0 0 0 0 0 0 0 0 0 0 0 0