frag_35.mol2

来自「药物开发中的基于结构的从头设计代码」· MOL2 代码 · 共 52 行

#	Name:			F_2
#	Creating user name:	tang
#	Creation time:		Tue Aug 27 07:58:47 1996

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 16:52:53 1998

@<TRIPOS>MOLECULE
benzene
   12    12     1     1     2
SMALL
GAST_HUCK


@<TRIPOS>ATOM
      1 C1          1.3981    0.0000    0.0000 C.ar      1 BENZENE    -0.0618 
      2 C2          0.6991    1.2108    0.0000 C.ar      1 BENZENE    -0.0618 
      3 C3         -0.6991    1.2108    0.0000 C.ar      1 BENZENE    -0.0618 
      4 C4         -1.3981    0.0000    0.0000 C.ar      1 BENZENE    -0.0618 
      5 C5         -0.6991   -1.2108    0.0000 C.ar      1 BENZENE    -0.0618 
      6 C6          0.6991   -1.2108    0.0000 C.ar      1 BENZENE    -0.0618 
      7 H1          2.4838    0.0000    0.0000 H.spc     1 BENZENE     0.0618 
      8 H2          1.2419    2.1510    0.0000 H.spc     1 BENZENE     0.0618 
      9 H3         -1.2419    2.1510    0.0000 H.spc     1 BENZENE     0.0618 
     10 H4         -2.4838    0.0000    0.0000 H.spc     1 BENZENE     0.0618 
     11 H5         -1.2419   -2.1510    0.0000 H.spc     1 BENZENE     0.0618 
     12 H6          1.2419   -2.1510    0.0000 H.spc     1 BENZENE     0.0618 
@<TRIPOS>BOND
     1    1    2 ar   
     2    1    6 ar   
     3    2    3 ar   
     4    3    4 ar   
     5    4    5 ar   
     6    5    6 ar   
     7    1    7 1    
     8    2    8 1    
     9    3    9 1    
    10    4   10 1    
    11    5   11 1    
    12    6   12 1    
@<TRIPOS>SUBSTRUCTURE
     1 BENZENE     1 PERM              0 ****  ****    0 ROOT 
@<TRIPOS>SET
ATOM$BY_TYPE    STATIC     ATOMS    COLORGROUP SYSTEM 
12 1 2 3 4 5 6 7 8 9 10 11 12
LINK_HS         STATIC     ATOMS    <user>   **** 
2 7 10
@<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