struct_050.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_058
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 20:42:17 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 20:43:26 1999

@<TRIPOS>MOLECULE
struct_058
   20    22     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C           0.9176   -0.9336   -0.3714 C.ar      1 PHENYL      0.0000 
      2 C           2.2854   -0.7231   -0.5853 C.ar      1 PHENYL      0.0000 
      3 C           2.7319    0.5963   -0.5679 C.ar      1 PHENYL      0.0000 
      4 C           1.8897    1.6708   -0.3524 C.ar      1 PHENYL      0.0000 
      5 C           0.5259    1.4670   -0.1387 C.ar      1 PHENYL      0.0000 
      6 C           0.0506    0.1485   -0.1513 C.ar      1 PHENYL      0.0000 
      7 O7          3.1770   -1.7764   -0.8076 O.3       1 PHENYL      0.0000 
      8 C8          2.7180   -3.0347   -0.8184 C.2       1 PHENYL      0.0000 
      9 C9          1.2897   -3.3347   -0.6005 C.2       1 PHENYL      0.0000 
     10 C10         0.4084   -2.3548   -0.3852 C.2       1 PHENYL      0.0000 
     11 O11         3.5027   -3.9486   -1.0130 O.2       1 PHENYL      0.0000 
     12 C12         4.0637    1.2654   -0.7437 C.2       1 PHENYL      0.0000 
     13 C13         3.7900    2.5709   -0.6073 C.2       1 PHENYL      0.0000 
     14 O14         2.5058    2.9212   -0.3684 O.3       1 PHENYL      0.0000 
     15 H1         -0.1408    2.3058    0.0312 H         1 PHENYL      0.0000 
     16 H2         -1.0065   -0.0344    0.0124 H         1 PHENYL      0.0000 
     17 H3          0.9566   -4.3731   -0.6171 H         1 PHENYL      0.0000 
     18 H4         -0.6478   -2.5728   -0.2239 H         1 PHENYL      0.0000 
     19 H5          5.0248    0.7904   -0.9372 H         1 PHENYL      0.0000 
     20 H6          4.5689    3.3287   -0.6847 H         1 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    2    7 1    
     8    7    8 1    
     9    8    9 1    
    10    9   10 2    
    11    1   10 1    
    12    8   11 2    
    13    3   12 1    
    14   12   13 2    
    15   13   14 1    
    16    4   14 1    
    17    5   15 1    
    18    6   16 1    
    19    9   17 1    
    20   10   18 1    
    21   12   19 1    
    22   13   20 1    
@<TRIPOS>SUBSTRUCTURE
     1 PHENYL      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