struct_057.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_068
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 21:09:42 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 21:11:34 1999

@<TRIPOS>MOLECULE
struct_068
   25    26     2     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 O1         -2.6821   -2.0728   -1.9748 O.3       2 PHENYL      0.0000 
      2 C2         -1.9188   -1.0379   -2.3491 C.2       2 PHENYL      0.0000 
      3 O3         -2.4805   -0.0005   -2.6601 O.2       2 PHENYL      0.0000 
      4 C          -0.4050   -1.0818   -2.4003 C.ar      2 PHENYL      0.0000 
      5 C           0.2796   -2.2063   -2.8759 C.ar      2 PHENYL      0.0000 
      6 C           1.6760   -2.2525   -2.8341 C.ar      2 PHENYL      0.0000 
      7 C           2.3988   -1.1509   -2.3686 C.ar      2 PHENYL      0.0000 
      8 C           1.7217   -0.0029   -1.9484 C.ar      2 PHENYL      0.0000 
      9 C           0.3243    0.0304   -1.9662 C.ar      2 PHENYL      0.0000 
     10 C          -2.0613   -3.1834   -1.4009 C.ar      1 PHENYL      0.0000 
     11 C          -1.2230   -3.0343   -0.2905 C.ar      1 PHENYL      0.0000 
     12 C          -0.5691   -4.1464    0.2475 C.ar      1 PHENYL      0.0000 
     13 C          -0.7738   -5.4135   -0.3063 C.ar      1 PHENYL      0.0000 
     14 C          -1.6373   -5.5688   -1.3947 C.ar      1 PHENYL      0.0000 
     15 C          -2.2828   -4.4545   -1.9384 C.ar      1 PHENYL      0.0000 
     16 H1         -0.2646   -3.0480   -3.2898 H         2 PHENYL      0.0000 
     17 H2          2.1997   -3.1437   -3.1663 H         2 PHENYL      0.0000 
     18 H3          3.4834   -1.1860   -2.3355 H         2 PHENYL      0.0000 
     19 H4          2.2813    0.8623   -1.6063 H         2 PHENYL      0.0000 
     20 H5         -0.1937    0.9247   -1.6347 H         2 PHENYL      0.0000 
     21 H6         -1.0787   -2.0556    0.1555 H         1 PHENYL      0.0000 
     22 H7          0.0972   -4.0260    1.0961 H         1 PHENYL      0.0000 
     23 H8         -0.2633   -6.2767    0.1094 H         1 PHENYL      0.0000 
     24 H9         -1.8058   -6.5541   -1.8180 H         1 PHENYL      0.0000 
     25 H10        -2.9550   -4.5727   -2.7819 H         1 PHENYL      0.0000 
@<TRIPOS>BOND
     1    2    1 1    
     2    2    3 2    
     3    4    5 ar   
     4    4    9 ar   
     5    9    8 ar   
     6    8    7 ar   
     7    7    6 ar   
     8    6    5 ar   
     9    4    2 1    
    10   10   11 ar   
    11   10   15 ar   
    12   15   14 ar   
    13   14   13 ar   
    14   13   12 ar   
    15   12   11 ar   
    16    1   10 1    
    17    5   16 1    
    18    6   17 1    
    19    7   18 1    
    20    8   19 1    
    21    9   20 1    
    22   11   21 1    
    23   12   22 1    
    24   13   23 1    
    25   14   24 1    
    26   15   25 1    
@<TRIPOS>SUBSTRUCTURE
     1 PHENYL     10 PERM              0 ****  ****    1  
     2 PHENYL      4 PERM              0 ****  ****    1 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