struct_021.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_023
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:34:13 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:35:15 1999

@<TRIPOS>MOLECULE
struct_023
   22    24     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C          -0.3729    0.1473    0.1157 C.ar      1 PHENYL      0.0000 
      2 C           1.0132    0.2022    0.2866 C.ar      1 PHENYL      0.0000 
      3 C           1.6739    1.4315    0.2166 C.ar      1 PHENYL      0.0000 
      4 C           0.9451    2.5996   -0.0240 C.ar      1 PHENYL      0.0000 
      5 C          -0.4412    2.5459   -0.1952 C.ar      1 PHENYL      0.0000 
      6 C          -1.1029    1.3149   -0.1250 C.ar      1 PHENYL      0.0000 
      7 O7         -1.1436    3.7260   -0.4341 O.3       1 PHENYL      0.0000 
      8 C8         -2.5251    3.6429   -0.5999 C.ar      1 PHENYL      0.0000 
      9 C9         -3.1867    2.4119   -0.5295 C.ar      1 PHENYL      0.0000 
     10 O10        -2.4843    1.2317   -0.2916 O.3       1 PHENYL      0.0000 
     11 C11        -3.2552    4.8106   -0.8397 C.ar      1 PHENYL      0.0000 
     12 C12        -4.6414    4.7559   -1.0094 C.ar      1 PHENYL      0.0000 
     13 C13        -5.3021    3.5266   -0.9391 C.ar      1 PHENYL      0.0000 
     14 C14        -4.5732    2.3584   -0.6997 C.ar      1 PHENYL      0.0000 
     15 H1         -0.8879   -0.8064    0.1697 H         1 PHENYL      0.0000 
     16 H2          1.5751   -0.7078    0.4732 H         1 PHENYL      0.0000 
     17 H3          2.7504    1.4791    0.3488 H         1 PHENYL      0.0000 
     18 H4          1.4563    3.5553   -0.0788 H         1 PHENYL      0.0000 
     19 H5         -2.7402    5.7643   -0.8940 H         1 PHENYL      0.0000 
     20 H6         -5.2034    5.6660   -1.1954 H         1 PHENYL      0.0000 
     21 H7         -6.3788    3.4792   -1.0701 H         1 PHENYL      0.0000 
     22 H8         -5.0844    1.4027   -0.6450 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    5    7 1    
     8    7    8 1    
     9    8    9 ar   
    10    9   10 1    
    11    6   10 1    
    12    8   11 ar   
    13   11   12 ar   
    14   12   13 ar   
    15   13   14 ar   
    16    9   14 ar   
    17    1   15 1    
    18    2   16 1    
    19    3   17 1    
    20    4   18 1    
    21   11   19 1    
    22   12   20 1    
    23   13   21 1    
    24   14   22 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