frag_42.mol2

药物开发中的基于结构的从头设计代码

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

#	Modifying user name:	arthur
#	Modification time:	Thu Jan 15 17:25:02 1998

@<TRIPOS>MOLECULE
naphthalene
   18    19     1     1     2
SMALL
GAST_HUCK


@<TRIPOS>ATOM
      1 C1          1.2158    1.3955    0.0000 C.ar      1 NAPHTHALENE   -0.0540 
      2 C2          2.4270    0.6984    0.0000 C.ar      1 NAPHTHALENE   -0.0612 
      3 C3          2.4270   -0.6984    0.0000 C.ar      1 NAPHTHALENE   -0.0612 
      4 C4          1.2158   -1.3955    0.0000 C.ar      1 NAPHTHALENE   -0.0540 
      5 C5         -1.2158   -1.3955    0.0000 C.ar      1 NAPHTHALENE   -0.0540 
      6 C6         -2.4270   -0.6984    0.0000 C.ar      1 NAPHTHALENE   -0.0612 
      7 C7         -2.4270    0.6984    0.0000 C.ar      1 NAPHTHALENE   -0.0612 
      8 C8         -1.2158    1.3955    0.0000 C.ar      1 NAPHTHALENE   -0.0540 
      9 C9          0.0000    0.7009    0.0000 C.ar      1 NAPHTHALENE   -0.0179 
     10 C10         0.0000   -0.7009    0.0000 C.ar      1 NAPHTHALENE   -0.0179 
     11 H1          1.2306    2.4812    0.0000 H.spc     1 NAPHTHALENE    0.0624 
     12 H2          3.3672    1.2414    0.0000 H.spc     1 NAPHTHALENE    0.0618 
     13 H3          3.3672   -1.2414    0.0000 H.spc     1 NAPHTHALENE    0.0618 
     14 H4          1.2306   -2.4812    0.0000 H.spc     1 NAPHTHALENE    0.0624 
     15 H5         -1.2306   -2.4812    0.0000 H.spc     1 NAPHTHALENE    0.0624 
     16 H6         -3.3672   -1.2414    0.0000 H.spc     1 NAPHTHALENE    0.0618 
     17 H7         -3.3672    1.2414    0.0000 H.spc     1 NAPHTHALENE    0.0618 
     18 H8         -1.2306    2.4812    0.0000 H.spc     1 NAPHTHALENE    0.0624 
@<TRIPOS>BOND
     1    2    1 ar   
     2    1    9 ar   
     3    3    2 ar   
     4    4    3 ar   
     5   10    4 ar   
     6    5    6 ar   
     7    5   10 ar   
     8    6    7 ar   
     9    7    8 ar   
    10    8    9 ar   
    11    9   10 ar   
    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    
    19    8   18 1    
@<TRIPOS>SUBSTRUCTURE
     1 NAPHTHALENE     5 PERM              0 ****  ****    0 ROOT 
@<TRIPOS>SET
ATOM$BY_TYPE    STATIC     ATOMS    COLORGROUP SYSTEM 
18 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18
LINK_HS         STATIC     ATOMS    <user>   **** 
4 12 14 16 18
@<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