frag_45.mol2

药物开发中的基于结构的从头设计代码

#	Name:			fluorene
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 18:04:04 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 18:05:14 1999

@<TRIPOS>MOLECULE
fluorene
   23    25     1     0     0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
      1 C1          0.2071    0.9658    0.4013 C.ar      1 FLUORENE    0.0000 
      2 C2          1.1125   -0.1014    0.4044 C.ar      1 FLUORENE    0.0000 
      3 C3          0.6552   -1.4259    0.4011 C.ar      1 FLUORENE    0.0000 
      4 C4         -0.7156   -1.7080    0.3964 C.ar      1 FLUORENE    0.0000 
      5 C5         -3.8987   -1.7080    0.3964 C.ar      1 FLUORENE    0.0000 
      6 C6         -5.2695   -1.4255    0.4008 C.ar      1 FLUORENE    0.0000 
      7 C7         -5.7265   -0.1010    0.4043 C.ar      1 FLUORENE    0.0000 
      8 C8         -4.8208    0.9661    0.4017 C.ar      1 FLUORENE    0.0000 
      9 C9         -2.3068    1.6946    0.3930 C.3       1 FLUORENE    0.0000 
     10 C10        -1.1597    0.6819    0.3968 C.ar      1 FLUORENE    0.0000 
     11 C11        -1.6106   -0.6359    0.3961 C.ar      1 FLUORENE    0.0000 
     12 C12        -3.0036   -0.6359    0.3963 C.ar      1 FLUORENE    0.0000 
     13 C13        -3.4541    0.6820    0.3971 C.ar      1 FLUORENE    0.0000 
     14 H1          0.5551    1.9934    0.4026 H.spc     1 FLUORENE    0.0000 
     15 H2          2.1792    0.0999    0.4095 H.spc     1 FLUORENE    0.0000 
     16 H3          1.3712   -2.2419    0.4025 H.spc     1 FLUORENE    0.0000 
     17 H4         -1.0681   -2.7336    0.3932 H.spc     1 FLUORENE    0.0000 
     18 H5         -3.5465   -2.7337    0.3935 H.spc     1 FLUORENE    0.0000 
     19 H6         -5.9858   -2.2415    0.4018 H.spc     1 FLUORENE    0.0000 
     20 H7         -6.7932    0.1005    0.4093 H.spc     1 FLUORENE    0.0000 
     21 H8         -5.1686    1.9937    0.4036 H.spc     1 FLUORENE    0.0000 
     22 H9         -2.3066    2.3105   -0.5187 H.spc     1 FLUORENE    0.0000 
     23 H10        -2.3064    2.3192    1.2988 H.spc     1 FLUORENE    0.0000 
@<TRIPOS>BOND
     1    1    2 ar   
     2    1   10 ar   
     3    1   14 1    
     4   10    9 1    
     5   10   11 ar   
     6   11    4 ar   
     7   11   12 ar   
     8   12    5 ar   
     9   12   13 ar   
    10   13    8 ar   
    11   13    9 1    
    12    9   22 1    
    13    9   23 1    
    14    8    7 ar   
    15    8   21 1    
    16    7    6 ar   
    17    7   20 1    
    18    6    5 ar   
    19    6   19 1    
    20    5   18 1    
    21    4    3 ar   
    22    4   17 1    
    23    3    2 ar   
    24    3   16 1    
    25    2   15 1    
@<TRIPOS>SUBSTRUCTURE
     1 FLUORENE     1 PERM              0 ****  ****    0 ROOT