frag_47.mol2

药物开发中的基于结构的从头设计代码

#	Name:			anthraquinone
#	Creating user name:	arthur
#	Creation time:		Mon Jan  4 16:43:12 1999

#	Modifying user name:	arthur
#	Modification time:	Mon Jan  4 16:43:32 1999

@<TRIPOS>MOLECULE
anthraquinone
   24    26     1     1     0
SMALL
USER_CHARGES
INVALID_CHARGES

@<TRIPOS>ATOM
      1 C1         -0.3343    0.8290    2.5525 C.ar      1 FLUORENE    0.0000 
      2 C2          1.0338    0.6777    2.3107 C.ar      1 FLUORENE    0.0000 
      3 C3          1.4873   -0.3730    1.5095 C.ar      1 FLUORENE    0.0000 
      4 C4          0.5715   -1.2696    0.9522 C.ar      1 FLUORENE    0.0000 
      5 C5         -4.1937   -2.8249    0.2944 C.ar      1 FLUORENE    0.0000 
      6 C6         -5.5618   -2.6738    0.5365 C.ar      1 FLUORENE    0.0000 
      7 C7         -6.0153   -1.6231    1.3378 C.ar      1 FLUORENE    0.0000 
      8 C8         -5.0996   -0.7264    1.8948 C.ar      1 FLUORENE    0.0000 
      9 C9         -2.7349    0.0931    2.2553 C.2       1 FLUORENE    0.0000 
     10 C10        -1.2532   -0.0678    1.9955 C.ar      1 FLUORENE    0.0000 
     11 C11        -0.7991   -1.1200    1.1931 C.ar      1 FLUORENE    0.0000 
     12 C12        -3.2748   -1.9280    0.8514 C.ar      1 FLUORENE    0.0000 
     13 C13        -3.7290   -0.8759    1.6538 C.ar      1 FLUORENE    0.0000 
     14 H1         -0.6759    1.6486    3.1764 H.spc     1 FLUORENE    0.0000 
     15 H2          1.7435    1.3754    2.7447 H.spc     1 FLUORENE    0.0000 
     16 H3          2.5497   -0.4925    1.3203 H.spc     1 FLUORENE    0.0000 
     17 H4          0.9345   -2.0822    0.3313 H.spc     1 FLUORENE    0.0000 
     18 H5         -3.8521   -3.6445   -0.3295 H.spc     1 FLUORENE    0.0000 
     19 H6         -6.2714   -3.3717    0.1027 H.spc     1 FLUORENE    0.0000 
     20 H7         -7.0777   -1.5039    1.5271 H.spc     1 FLUORENE    0.0000 
     21 H8         -5.4625    0.0862    2.5157 H.spc     1 FLUORENE    0.0000 
     22 O22        -3.1312    1.0112    2.9552 O.2       1 FLUORENE    0.0000 
     23 C24        -1.7931   -2.0888    0.5914 C.2       1 FLUORENE    0.0000 
     24 O25        -1.3969   -3.0067   -0.1089 O.2       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   12   23 1    
     8   12    5 ar   
     9   13   12 ar   
    10   13    8 ar   
    11    9   13 1    
    12    9   22 2    
    13    8    7 ar   
    14    8   21 1    
    15    7    6 ar   
    16    7   20 1    
    17    5    6 ar   
    18    6   19 1    
    19    5   18 1    
    20    4    3 ar   
    21    4   17 1    
    22    2    3 ar   
    23    3   16 1    
    24    2   15 1    
    25   11   23 1    
    26   23   24 2    
@<TRIPOS>SUBSTRUCTURE
     1 FLUORENE     1 PERM              0 ****  ****    0 ROOT 
@<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 0 0 0 0 0 0 0 0 0 0 0 0 0