struct_065.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_076
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 21:36:05 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 21:38:55 1999

@<TRIPOS>MOLECULE
struct_076
   42    44     3     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C           0.0247    1.3612    1.8257 C.ar      1 PHENYL      0.0000 
      2 C           1.4063    1.1985    1.6893 C.ar      1 PHENYL      0.0000 
      3 C           2.1104    1.9612    0.7526 C.ar      1 PHENYL      0.0000 
      4 C           1.4329    2.8849   -0.0474 C.ar      1 PHENYL      0.0000 
      5 C           0.0513    3.0484    0.0886 C.ar      1 PHENYL      0.0000 
      6 C          -0.6528    2.2865    1.0259 C.ar      1 PHENYL      0.0000 
      7 N7          3.5090    1.8026    0.6097 N.3       2 CYCLOHEXYL    0.0000 
      8 C2          4.0130    0.5508    0.0097 C.3       2 CYCLOHEXYL    0.0000 
      9 C3          5.4486    0.7655   -0.5240 C.3       2 CYCLOHEXYL    0.0000 
     10 N10         6.3323    1.2430    0.5671 N.3       2 CYCLOHEXYL    0.0000 
     11 C5          5.8254    2.5004    1.1669 C.3       2 CYCLOHEXYL    0.0000 
     12 C6          4.3826    2.3018    1.6906 C.3       2 CYCLOHEXYL    0.0000 
     13 C13         7.7787    1.2527    0.2241 C.3       2 CYCLOHEXYL    0.0000 
     14 C14         8.4011   -0.1441    0.4747 C.3       2 CYCLOHEXYL    0.0000 
     15 C           9.9113   -0.0936    0.2003 C.ar      3 PHENYL      0.0000 
     16 C          10.8154    0.1505    1.2406 C.ar      3 PHENYL      0.0000 
     17 C          12.1900    0.1843    0.9882 C.ar      3 PHENYL      0.0000 
     18 C          12.6685   -0.0205   -0.3088 C.ar      3 PHENYL      0.0000 
     19 C          11.7697   -0.2561   -1.3526 C.ar      3 PHENYL      0.0000 
     20 C          10.3955   -0.2897   -1.0981 C.ar      3 PHENYL      0.0000 
     21 H1         -0.5222    0.7690    2.5528 H         1 PHENYL      0.0000 
     22 H2          1.9316    0.4804    2.3103 H         1 PHENYL      0.0000 
     23 H3          1.9835    3.4739   -0.7737 H         1 PHENYL      0.0000 
     24 H4         -0.4744    3.7666   -0.5331 H         1 PHENYL      0.0000 
     25 H5         -1.7257    2.4134    1.1327 H         1 PHENYL      0.0000 
     26 H6          3.3554    0.2497   -0.8227 H         2 CYCLOHEXYL    0.0000 
     27 H7          4.0098   -0.2532    0.7635 H         2 CYCLOHEXYL    0.0000 
     28 H8          5.8091   -0.1877   -0.9401 H         2 CYCLOHEXYL    0.0000 
     29 H9          5.4233    1.5077   -1.3390 H         2 CYCLOHEXYL    0.0000 
     30 H10         6.4533    2.8062    2.0200 H         2 CYCLOHEXYL    0.0000 
     31 H11         5.8426    3.3061    0.4146 H         2 CYCLOHEXYL    0.0000 
     32 H12         4.3834    1.5814    2.5249 H         2 CYCLOHEXYL    0.0000 
     33 H13         3.9955    3.2644    2.0640 H         2 CYCLOHEXYL    0.0000 
     34 H14         8.3324    1.9656    0.8567 H         2 CYCLOHEXYL    0.0000 
     35 H15         7.9316    1.5550   -0.8248 H         2 CYCLOHEXYL    0.0000 
     36 H16         7.9441   -0.9059   -0.1742 H         2 CYCLOHEXYL    0.0000 
     37 H17         8.2116   -0.4420    1.5183 H         2 CYCLOHEXYL    0.0000 
     38 H18        10.4541    0.3168    2.2505 H         3 PHENYL      0.0000 
     39 H19        12.8866    0.3701    1.8000 H         3 PHENYL      0.0000 
     40 H20        13.7360    0.0036   -0.5050 H         3 PHENYL      0.0000 
     41 H21        12.1390   -0.4127   -2.3615 H         3 PHENYL      0.0000 
     42 H22         9.7045   -0.4680   -1.9159 H         3 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    7    8 1    
     8    7   12 1    
     9   12   11 1    
    10   11   10 1    
    11   10    9 1    
    12    9    8 1    
    13    3    7 1    
    14   10   13 1    
    15   13   14 1    
    16   15   16 ar   
    17   15   20 ar   
    18   20   19 ar   
    19   19   18 ar   
    20   18   17 ar   
    21   17   16 ar   
    22   14   15 1    
    23    1   21 1    
    24    2   22 1    
    25    4   23 1    
    26    5   24 1    
    27    6   25 1    
    28    8   26 1    
    29    8   27 1    
    30    9   28 1    
    31    9   29 1    
    32   11   30 1    
    33   11   31 1    
    34   12   32 1    
    35   12   33 1    
    36   13   34 1    
    37   13   35 1    
    38   14   36 1    
    39   14   37 1    
    40   16   38 1    
    41   17   39 1    
    42   18   40 1    
    43   19   41 1    
    44   20   42 1    
@<TRIPOS>SUBSTRUCTURE
     1 PHENYL      1 PERM              0 ****  ****    1 ROOT 
     2 CYCLOHEXYL     7 PERM              0 ****  ****    2  
     3 PHENYL     15 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