frag_40.mol2

药物开发中的基于结构的从头设计代码

#	Name:			indene
#	Creating user name:	tang
#	Creation time:		Tue Aug 27 07:58:48 1996

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 17:23:35 1998

@<TRIPOS>MOLECULE
indene
   17    18     1     1     2
SMALL
GAST_HUCK


@<TRIPOS>ATOM
      1 C1          1.6708    1.0538   -0.0002 C.3       1 INDENE      0.0092 
      2 C2          2.3584   -0.2964   -0.0007 C.2       1 INDENE     -0.0683 
      3 C3          1.5125   -1.3326    0.0000 C.2       1 INDENE     -0.0724 
      4 C4         -1.1174   -1.4310    0.0006 C.ar      1 INDENE     -0.0675 
      5 C5         -2.2744   -0.6429   -0.0004 C.ar      1 INDENE     -0.0719 
      6 C6         -2.1867    0.7565   -0.0008 C.ar      1 INDENE     -0.0713 
      7 C7         -0.9419    1.3980    0.0012 C.ar      1 INDENE     -0.0609 
      8 C8          0.2089    0.6083    0.0006 C.ar      1 INDENE     -0.0274 
      9 C9          0.1143   -0.7763    0.0004 C.ar      1 INDENE     -0.0372 
     10 H1          1.9084    1.6330   -0.9051 H.spc     1 INDENE      0.0668 
     11 H2          1.9095    1.6330    0.9045 H.spc     1 INDENE      0.0668 
     12 H3          3.4423   -0.4102   -0.0018 H.spc     1 INDENE      0.0672 
     13 H4          1.7788   -2.3891    0.0004 H.spc     1 INDENE      0.0414 
     14 H5         -1.1712   -2.5145    0.0015 H.spc     1 INDENE      0.0570 
     15 H6         -3.2489   -1.1213   -0.0007 H.spc     1 INDENE      0.0556 
     16 H7         -3.0950    1.3512   -0.0029 H.spc     1 INDENE      0.0566 
     17 H8         -0.8683    2.4804    0.0032 H.spc     1 INDENE      0.0561 
@<TRIPOS>BOND
     1    2    1 1    
     2    1    8 1    
     3    3    2 2    
     4    9    3 1    
     5    4    5 ar   
     6    4    9 ar   
     7    5    6 ar   
     8    6    7 ar   
     9    7    8 ar   
    10    8    9 ar   
    11    1   10 1    
    12    1   11 1    
    13    2   12 1    
    14    3   13 1    
    15    4   14 1    
    16    5   15 1    
    17    6   16 1    
    18    7   17 1    
@<TRIPOS>SUBSTRUCTURE
     1 INDENE      4 PERM              0 ****  ****    0 ROOT 
@<TRIPOS>SET
ATOM$BY_TYPE    STATIC     ATOMS    COLORGROUP SYSTEM 
17 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17
LINK_HS         STATIC     ATOMS    <user>   **** 
3 12 13 16
@<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