struct_014.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_016
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:23:11 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:24:12 1999

@<TRIPOS>MOLECULE
struct_016
   23    24     2     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C           1.1479    0.7103    1.0258 C.ar      1 PHENYL      0.0000 
      2 C           2.3259    0.7271    0.2749 C.ar      1 PHENYL      0.0000 
      3 C           2.4494    1.6462   -0.7694 C.ar      1 PHENYL      0.0000 
      4 C           1.3951    2.5222   -1.0400 C.ar      1 PHENYL      0.0000 
      5 C           0.2331    2.4687   -0.2608 C.ar      1 PHENYL      0.0000 
      6 N6          0.1483    1.5717    0.7458 N.ar      1 PHENYL      0.0000 
      7 N7         -0.8000    3.3143   -0.5013 N.pl3     1 PHENYL      0.0000 
      8 C          -2.0383    3.0911    0.0056 C.ar      2 PHENYL      0.0000 
      9 C          -2.8001    4.1679    0.4746 C.ar      2 PHENYL      0.0000 
     10 C          -4.0665    3.9553    1.0273 C.ar      2 PHENYL      0.0000 
     11 C          -4.5816    2.6594    1.1157 C.ar      2 PHENYL      0.0000 
     12 C          -3.8356    1.5817    0.6313 C.ar      2 PHENYL      0.0000 
     13 C          -2.5781    1.7996    0.0605 C.ar      2 PHENYL      0.0000 
     14 H1          1.0288    0.0039    1.8403 H         1 PHENYL      0.0000 
     15 H2          3.1328    0.0365    0.4997 H         1 PHENYL      0.0000 
     16 H3          3.3562    1.6789   -1.3654 H         1 PHENYL      0.0000 
     17 H4          1.4839    3.2362   -1.8527 H         1 PHENYL      0.0000 
     18 H5         -0.6341    4.1716   -1.0523 H         1 PHENYL      0.0000 
     19 H6         -2.4069    5.1779    0.4147 H         2 PHENYL      0.0000 
     20 H7         -4.6495    4.7967    1.3892 H         2 PHENYL      0.0000 
     21 H8         -5.5585    2.4907    1.5581 H         2 PHENYL      0.0000 
     22 H9         -4.2349    0.5741    0.6961 H         2 PHENYL      0.0000 
     23 H10        -2.0315    0.9557   -0.3475 H         2 PHENYL      0.0000 
@<TRIPOS>BOND
     1    1    2 ar   
     2    1    6 ar   
     3    6    5 ar   
     4    5    4 ar   
     5    4    3 ar   
     6    3    2 ar   
     7    5    7 1    
     8    8    9 ar   
     9    8   13 ar   
    10   13   12 ar   
    11   12   11 ar   
    12   11   10 ar   
    13   10    9 ar   
    14    7    8 1    
    15    1   14 1    
    16    2   15 1    
    17    3   16 1    
    18    4   17 1    
    19    7   18 1    
    20    9   19 1    
    21   10   20 1    
    22   11   21 1    
    23   12   22 1    
    24   13   23 1    
@<TRIPOS>SUBSTRUCTURE
     1 PHENYL      1 PERM              0 ****  ****    1 ROOT 
     2 PHENYL      8 PERM              0 ****  ****    1  
@<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