frag_01.mol2

来自「药物开发中的基于结构的从头设计代码」· MOL2 代码 · 共 37 行

#	Name:			F_1
#	Creating user name:	tang
#	Creation time:		Tue Aug 27 07:58:47 1996

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 16:52:08 1998

@<TRIPOS>MOLECULE
methane
    5     4     1     1     2
SMALL
GAST_HUCK


@<TRIPOS>ATOM
      1 C1          0.0000    0.0000    0.0000 C.3       1 METHANE    -0.0776 
      2 H1         -0.2694   -0.7900    0.7164 H.spc     1 METHANE     0.0194 
      3 H2          0.9250    0.4950    0.3308 H.spc     1 METHANE     0.0194 
      4 H3          0.1572   -0.4444   -0.9939 H.spc     1 METHANE     0.0194 
      5 H4         -0.8128    0.7394   -0.0533 H.spc     1 METHANE     0.0194 
@<TRIPOS>BOND
     1    1    2 1    
     2    1    3 1    
     3    1    4 1    
     4    1    5 1    
@<TRIPOS>SUBSTRUCTURE
     1 METHANE     1 PERM              0 ****  ****    0 ROOT 
@<TRIPOS>SET
ATOM$BY_TYPE    STATIC     ATOMS    COLORGROUP SYSTEM 
5 1 2 3 4 5
LINK_HS         STATIC     ATOMS    <user>   **** 
4 2 3 4 5
@<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