frag_41.mol2

药物开发中的基于结构的从头设计代码

#	Name:			tetralin
#	Creating user name:	arthur
#	Creation time:		Mon Jan  4 16:38:24 1999

#	Modifying user name:	arthur
#	Modification time:	Mon Jan  4 16:38:55 1999

@<TRIPOS>MOLECULE
tetralin
   22    23     1     1     0
SMALL
USER_CHARGES
INVALID_CHARGES

@<TRIPOS>ATOM
      1 C1         -1.8207    2.0850   -1.0181 C.3       1 INDENE      0.0000 
      2 C2         -0.7453    1.0574   -0.5882 C.3       1 INDENE      0.0000 
      3 C3         -2.3521   -0.8792   -0.7711 C.3       1 INDENE      0.0000 
      4 C4         -4.8105   -0.3112   -0.6979 C.ar      1 INDENE      0.0000 
      5 C5         -5.8804    0.5874   -0.7035 C.ar      1 INDENE      0.0000 
      6 C6         -5.6340    1.9584   -0.8019 C.ar      1 INDENE      0.0000 
      7 C7         -4.3195    2.4218   -0.8997 C.ar      1 INDENE      0.0000 
      8 C8         -3.2446    1.5249   -0.8977 C.ar      1 INDENE      0.0000 
      9 C9         -3.4917    0.1488   -0.7924 C.ar      1 INDENE      0.0000 
     10 C10        -1.0186   -0.2912   -1.2936 C.3       1 INDENE      0.0000 
     11 H1         -1.7159    2.9946   -0.4044 H.spc     1 INDENE      0.0000 
     12 H2         -1.6692    2.3607   -2.0740 H.spc     1 INDENE      0.0000 
     13 H3         -0.7745    0.9158    0.5050 H.spc     1 INDENE      0.0000 
     14 H4          0.2551    1.4342   -0.8601 H.spc     1 INDENE      0.0000 
     15 H5         -2.6210   -1.7587   -1.3787 H.spc     1 INDENE      0.0000 
     16 H6         -2.2295   -1.2052    0.2742 H.spc     1 INDENE      0.0000 
     17 H7         -5.0106   -1.3750   -0.6169 H.spc     1 INDENE      0.0000 
     18 H8         -6.9001    0.2215   -0.6310 H.spc     1 INDENE      0.0000 
     19 H9         -6.4614    2.6614   -0.8028 H.spc     1 INDENE      0.0000 
     20 H10        -4.1369    3.4888   -0.9801 H.spc     1 INDENE      0.0000 
     21 H11        -1.0771   -0.1336   -2.3834 H.spc     1 INDENE      0.0000 
     22 H12        -0.1981   -1.0003   -1.0918 H.spc     1 INDENE      0.0000 
@<TRIPOS>BOND
     1    4    5 ar   
     2    4    9 ar   
     3    9    3 1    
     4    3   10 1    
     5    9    8 ar   
     6    8    1 1    
     7    8    7 ar   
     8    7    6 ar   
     9   10    2 1    
    10    5    6 ar   
    11    1   11 1    
    12    1   12 1    
    13    1    2 1    
    14    2   13 1    
    15    2   14 1    
    16    3   15 1    
    17    3   16 1    
    18    4   17 1    
    19    5   18 1    
    20    6   19 1    
    21    7   20 1    
    22   10   21 1    
    23   10   22 1    
@<TRIPOS>SUBSTRUCTURE
     1 INDENE      4 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