struct_037.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_043
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 20:01:53 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 20:03:04 1999

@<TRIPOS>MOLECULE
struct_043
   30    31     3     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1         -0.9263    1.2890    0.3337 C.3       1 CYCLOHEXYL    0.0000 
      2 C2          0.5430    1.2264   -0.1537 C.3       1 CYCLOHEXYL    0.0000 
      3 N3          1.0876   -0.0871    0.2051 N.am      1 CYCLOHEXYL    0.0000 
      4 C4          0.4079   -1.2970   -0.2625 C.3       1 CYCLOHEXYL    0.0000 
      5 C5         -1.0614   -1.2481    0.2257 C.3       1 CYCLOHEXYL    0.0000 
      6 C6         -1.7290    0.0805   -0.2139 C.3       1 CYCLOHEXYL    0.0000 
      7 C           2.2167   -0.2006    0.9587 C.2       2 CO2         0.0000 
      8 O           2.7088   -1.2731    1.2765 O.2       2 CO2         0.0000 
      9 O           2.7910    0.9449    1.3496 O.3       2 CO2         0.0000 
     10 C           3.9259    0.8439    2.1562 C.ar      3 PHENYL      0.0000 
     11 C           5.1533    1.3217    1.6890 C.ar      3 PHENYL      0.0000 
     12 C           6.2959    1.2182    2.4877 C.ar      3 PHENYL      0.0000 
     13 C           6.2107    0.6373    3.7565 C.ar      3 PHENYL      0.0000 
     14 C           4.9821    0.1651    4.2278 C.ar      3 PHENYL      0.0000 
     15 C           3.8393    0.2726    3.4299 C.ar      3 PHENYL      0.0000 
     16 H1         -1.3949    2.2312    0.0026 H         1 CYCLOHEXYL    0.0000 
     17 H2         -0.9383    1.2662    1.4361 H         1 CYCLOHEXYL    0.0000 
     18 H3          1.0834    2.0884    0.2678 H         1 CYCLOHEXYL    0.0000 
     19 H4          0.5700    1.3268   -1.2504 H         1 CYCLOHEXYL    0.0000 
     20 H5          0.4311   -1.3103   -1.3639 H         1 CYCLOHEXYL    0.0000 
     21 H6          0.8656   -2.2353    0.0905 H         1 CYCLOHEXYL    0.0000 
     22 H7         -1.6239   -2.1049   -0.1820 H         1 CYCLOHEXYL    0.0000 
     23 H8         -1.0754   -1.3176    1.3260 H         1 CYCLOHEXYL    0.0000 
     24 H9         -1.7657    0.1292   -1.3148 H         1 CYCLOHEXYL    0.0000 
     25 H10        -2.7640    0.1193    0.1654 H         1 CYCLOHEXYL    0.0000 
     26 H11         5.2162    1.7723    0.7038 H         3 PHENYL      0.0000 
     27 H12         7.2489    1.5884    2.1226 H         3 PHENYL      0.0000 
     28 H13         7.0984    0.5534    4.3759 H         3 PHENYL      0.0000 
     29 H14         4.9154   -0.2848    5.2136 H         3 PHENYL      0.0000 
     30 H15         2.8839   -0.0862    3.7993 H         3 PHENYL      0.0000 
@<TRIPOS>BOND
     1    1    2 1    
     2    1    6 1    
     3    6    5 1    
     4    5    4 1    
     5    4    3 1    
     6    3    2 1    
     7    7    8 2    
     8    7    9 1    
     9    3    7 am   
    10   10   11 ar   
    11   10   15 ar   
    12   15   14 ar   
    13   14   13 ar   
    14   13   12 ar   
    15   12   11 ar   
    16    9   10 1    
    17    1   16 1    
    18    1   17 1    
    19    2   18 1    
    20    2   19 1    
    21    4   20 1    
    22    4   21 1    
    23    5   22 1    
    24    5   23 1    
    25    6   24 1    
    26    6   25 1    
    27   11   26 1    
    28   12   27 1    
    29   13   28 1    
    30   14   29 1    
    31   15   30 1    
@<TRIPOS>SUBSTRUCTURE
     1 CYCLOHEXYL     1 PERM              0 ****  ****    1 ROOT 
     2 CO2         7 PERM              0 ****  ****    2  
     3 PHENYL     10 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