struct_031.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_033
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:53:58 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:55:08 1999

@<TRIPOS>MOLECULE
struct_033
   26    27     2     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C           0.2602    0.0214    0.7177 C.ar      1 PHENYL      0.0000 
      2 C           1.3976   -0.0028   -0.0935 C.ar      1 PHENYL      0.0000 
      3 C           1.8299    1.1663   -0.7265 C.ar      1 PHENYL      0.0000 
      4 C           1.1233    2.3593   -0.5482 C.ar      1 PHENYL      0.0000 
      5 C          -0.0150    2.3831    0.2632 C.ar      1 PHENYL      0.0000 
      6 C          -0.4469    1.2140    0.8965 C.ar      1 PHENYL      0.0000 
      7 N7          2.1072   -1.2138   -0.2704 N.3       2 CYCLOHEXYL    0.0000 
      8 C2          3.4330   -1.3460    0.3701 C.3       2 CYCLOHEXYL    0.0000 
      9 C3          3.8121   -2.8416    0.5012 C.3       2 CYCLOHEXYL    0.0000 
     10 N10         3.7435   -3.5062   -0.8167 N.3       2 CYCLOHEXYL    0.0000 
     11 C5          2.4120   -3.3773   -1.4443 C.3       2 CYCLOHEXYL    0.0000 
     12 C6          2.0259   -1.8845   -1.5855 C.3       2 CYCLOHEXYL    0.0000 
     13 H1         -0.0712   -0.8885    1.2074 H         1 PHENYL      0.0000 
     14 H2          2.7134    1.1481   -1.3561 H         1 PHENYL      0.0000 
     15 H3          1.4587    3.2673   -1.0398 H         1 PHENYL      0.0000 
     16 H4         -0.5638    3.3097    0.4013 H         1 PHENYL      0.0000 
     17 H5         -1.3307    1.2320    1.5268 H         1 PHENYL      0.0000 
     18 H6          3.4080   -0.8900    1.3736 H         2 CYCLOHEXYL    0.0000 
     19 H7          4.1885   -0.8159   -0.2319 H         2 CYCLOHEXYL    0.0000 
     20 H8          4.8268   -2.9437    0.9207 H         2 CYCLOHEXYL    0.0000 
     21 H9          3.1091   -3.3387    1.1890 H         2 CYCLOHEXYL    0.0000 
     22 H10         4.5119   -3.1197   -1.4762 H         2 CYCLOHEXYL    0.0000 
     23 H11         2.4136   -3.8672   -2.4322 H         2 CYCLOHEXYL    0.0000 
     24 H12         1.6682   -3.8897   -0.8128 H         2 CYCLOHEXYL    0.0000 
     25 H13         2.7025   -1.3847   -2.2973 H         2 CYCLOHEXYL    0.0000 
     26 H14         0.9976   -1.8123   -1.9764 H         2 CYCLOHEXYL    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    7    8 1    
     8    7   12 1    
     9   12   11 1    
    10   11   10 1    
    11   10    9 1    
    12    9    8 1    
    13    2    7 1    
    14    1   13 1    
    15    3   14 1    
    16    4   15 1    
    17    5   16 1    
    18    6   17 1    
    19    8   18 1    
    20    8   19 1    
    21    9   20 1    
    22    9   21 1    
    23   10   22 1    
    24   11   23 1    
    25   11   24 1    
    26   12   25 1    
    27   12   26 1    
@<TRIPOS>SUBSTRUCTURE
     1 PHENYL      1 PERM              0 ****  ****    1 ROOT 
     2 CYCLOHEXYL     7 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