struct_007.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_007
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:05:22 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:08:45 1999

@<TRIPOS>MOLECULE
struct_007
   28    30     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1          1.1132    3.4673    3.9236 C.ar      1 <1>         0.0000 
      2 C2          1.2414    2.7277    2.7482 C.ar      1 <1>         0.0000 
      3 C3          2.5041    2.2827    2.3517 C.ar      1 <1>         0.0000 
      4 C4          3.6478    2.5548    3.1150 C.ar      1 <1>         0.0000 
      5 C5          3.5316    3.3877    4.2432 C.ar      1 <1>         0.0000 
      6 C6          2.2555    3.7938    4.6573 C.ar      1 <1>         0.0000 
      7 N7          4.5921    3.8343    4.9641 N.pl3     1 <1>         0.0000 
      8 C8          5.7141    4.3076    4.3762 C.ar      1 <1>         0.0000 
      9 C9          6.5462    3.4505    3.6554 C.ar      1 <1>         0.0000 
     10 C10         7.6981    3.9478    3.0357 C.ar      1 <1>         0.0000 
     11 C11         8.0284    5.3005    3.1578 C.ar      1 <1>         0.0000 
     12 C12         7.2062    6.1562    3.8963 C.ar      1 <1>         0.0000 
     13 C13         6.0500    5.6591    4.5043 C.ar      1 <1>         0.0000 
     14 C14         4.9399    1.8733    2.6258 C.3       1 <1>         0.0000 
     15 C15         6.1521    1.9788    3.5758 C.3       1 <1>         0.0000 
     16 H1          0.1332    3.7893    4.2623 H         1 <1>         0.0000 
     17 H2          0.3658    2.4983    2.1486 H         1 <1>         0.0000 
     18 H3          2.5890    1.7098    1.4331 H         1 <1>         0.0000 
     19 H4          2.1405    4.3824    5.5623 H         1 <1>         0.0000 
     20 H5          4.4861    3.9711    5.9816 H         1 <1>         0.0000 
     21 H6          8.3395    3.2896    2.4587 H         1 <1>         0.0000 
     22 H7          8.9233    5.6866    2.6795 H         1 <1>         0.0000 
     23 H8          7.4650    7.2057    3.9971 H         1 <1>         0.0000 
     24 H9          5.4100    6.3240    5.0756 H         1 <1>         0.0000 
     25 H10         5.2090    2.3009    1.6462 H         1 <1>         0.0000 
     26 H11         4.7219    0.8016    2.4845 H         1 <1>         0.0000 
     27 H12         6.9894    1.3761    3.1878 H         1 <1>         0.0000 
     28 H13         5.8933    1.5957    4.5760 H         1 <1>         0.0000 
@<TRIPOS>BOND
     1    2    1 ar   
     2    2    3 ar   
     3    3    4 ar   
     4    4    5 ar   
     5    6    5 ar   
     6    1    6 ar   
     7    5    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    4   14 1    
    16   14   15 1    
    17    9   15 1    
    18    1   16 1    
    19    2   17 1    
    20    3   18 1    
    21    6   19 1    
    22    7   20 1    
    23   10   21 1    
    24   11   22 1    
    25   12   23 1    
    26   13   24 1    
    27   14   25 1    
    28   14   26 1    
    29   15   27 1    
    30   15   28 1    
@<TRIPOS>SUBSTRUCTURE
     1 ****        2 TEMP              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