struct_068.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_079
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 21:42:30 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 21:43:56 1999

@<TRIPOS>MOLECULE
struct_079
   27    29     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C           0.3833    0.4201   -0.1723 C.ar      1 PHENYL      0.0000 
      2 C           1.5012   -0.1168    0.4821 C.ar      1 PHENYL      0.0000 
      3 C           2.4416    0.7647    1.0488 C.ar      1 PHENYL      0.0000 
      4 C           2.2234    2.1476    0.9617 C.ar      1 PHENYL      0.0000 
      5 C           1.1002    2.6680    0.3161 C.ar      1 PHENYL      0.0000 
      6 C           0.1740    1.7978   -0.2573 C.ar      1 PHENYL      0.0000 
      7 C7          3.7171    0.2955    1.7682 C.3       1 PHENYL      0.0000 
      8 C8          4.5504   -0.5819    0.8284 C.ar      1 PHENYL      0.0000 
      9 C9          4.2003   -1.9245    0.6763 C.ar      1 PHENYL      0.0000 
     10 C10         4.9563   -2.7686   -0.1415 C.ar      1 PHENYL      0.0000 
     11 C11         6.0618   -2.2609   -0.8295 C.ar      1 PHENYL      0.0000 
     12 C12         6.4026   -0.9113   -0.7010 C.ar      1 PHENYL      0.0000 
     13 C13         5.6465   -0.0722    0.1232 C.ar      1 PHENYL      0.0000 
     14 C14         1.5564   -1.6615    0.4901 C.3       1 PHENYL      0.0000 
     15 S15         2.7759   -2.5411    1.5142 S.3       1 PHENYL      0.0000 
     16 H1         -0.3467   -0.2406   -0.6305 H         1 PHENYL      0.0000 
     17 H2          2.9289    2.8476    1.3979 H         1 PHENYL      0.0000 
     18 H3          0.9477    3.7416    0.2598 H         1 PHENYL      0.0000 
     19 H4         -0.7018    2.1895   -0.7656 H         1 PHENYL      0.0000 
     20 H5          3.4350   -0.2379    2.6877 H         1 PHENYL      0.0000 
     21 H6          4.3452    1.1394    2.0919 H         1 PHENYL      0.0000 
     22 H7          4.6848   -3.8144   -0.2433 H         1 PHENYL      0.0000 
     23 H8          6.6541   -2.9135   -1.4635 H         1 PHENYL      0.0000 
     24 H9          7.2559   -0.5142   -1.2422 H         1 PHENYL      0.0000 
     25 H10         5.9155    0.9756    0.2109 H         1 PHENYL      0.0000 
     26 H11         1.7025   -1.9986   -0.5477 H         1 PHENYL      0.0000 
     27 H12         0.5815   -2.0363    0.8381 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    3    7 1    
     8    7    8 1    
     9    8    9 ar   
    10    9   10 ar   
    11   10   11 ar   
    12   11   12 ar   
    13   12   13 ar   
    14    8   13 ar   
    15    2   14 1    
    16   14   15 1    
    17    9   15 1    
    18    1   16 1    
    19    4   17 1    
    20    5   18 1    
    21    6   19 1    
    22    7   20 1    
    23    7   21 1    
    24   10   22 1    
    25   11   23 1    
    26   12   24 1    
    27   13   25 1    
    28   14   26 1    
    29   14   27 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