frag_56.mol2

药物开发中的基于结构的从头设计代码

#	Name:			F_13
#	Creating user name:	tang
#	Creation time:		Tue Aug 27 07:58:47 1996

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 17:07:08 1998

@<TRIPOS>MOLECULE
phosphate
    7     6     1     1     1
SMALL
GAST_HUCK


@<TRIPOS>ATOM
      1 H1          1.6924    0.9155   -1.2212 H.spc     1 DIMETHYLPHOSPHATE    0.0000 
      2 H3         -1.6961    0.9225    1.2184 H.spc     1 DIMETHYLPHOSPHATE    0.0000 
      3 O1          0.7124    2.1713    0.9873 O.co2     1 DIMETHYLPHOSPHATE   -0.5321 
      4 O2         -0.7093    2.1763   -0.9879 O.co2     1 DIMETHYLPHOSPHATE   -0.5321 
      5 O3          1.0545    0.3807   -0.7627 O.3       1 DIMETHYLPHOSPHATE   -0.3237 
      6 O4         -1.0606    0.3851    0.7597 O.3       1 DIMETHYLPHOSPHATE   -0.3237 
      7 P1         -0.0007    1.3131   -0.0009 P.3       1 DIMETHYLPHOSPHATE    0.2710 
@<TRIPOS>BOND
     1    5    1 1    
     2    6    2 1    
     3    7    3 ar   
     4    7    4 ar   
     5    7    5 1    
     6    6    7 1    
@<TRIPOS>SUBSTRUCTURE
     1 DIMETHYLPHOSPHATE     6 PERM              0 ****  ****    0 ROOT 
@<TRIPOS>SET
ATOM$BY_TYPE    STATIC     ATOMS    COLORGROUP SYSTEM 
13 0 0 0 0 0 3 4 5 6 7 0 0 0
@<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