struct_005.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_005
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:03:48 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:04:48 1999

@<TRIPOS>MOLECULE
struct_005
   21    23     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C          -0.2101    0.3558   -0.2171 C.ar      1 PHENYL      0.0000 
      2 C           1.0975   -0.1364   -0.3224 C.ar      1 PHENYL      0.0000 
      3 C           2.1559    0.7588   -0.1610 C.ar      1 PHENYL      0.0000 
      4 C           1.8946    2.0994    0.0973 C.ar      1 PHENYL      0.0000 
      5 C           0.6032    2.6132    0.2065 C.ar      1 PHENYL      0.0000 
      6 C          -0.4558    1.7121    0.0438 C.ar      1 PHENYL      0.0000 
      7 C7          3.2280    2.7031    0.2011 C.ar      1 PHENYL      0.0000 
      8 C8          4.0933    1.6361   -0.0105 C.ar      1 PHENYL      0.0000 
      9 O9          3.5052    0.3842   -0.2445 O.3       1 PHENYL      0.0000 
     10 C10         3.6712    4.0021    0.4458 C.ar      1 PHENYL      0.0000 
     11 C11         5.0557    4.2074    0.4729 C.ar      1 PHENYL      0.0000 
     12 C12         5.9433    3.1418    0.2610 C.ar      1 PHENYL      0.0000 
     13 C13         5.4730    1.8448    0.0170 C.ar      1 PHENYL      0.0000 
     14 H1         -1.0468   -0.3250   -0.3396 H         1 PHENYL      0.0000 
     15 H2          1.2875   -1.1853   -0.5242 H         1 PHENYL      0.0000 
     16 H3          0.4320    3.6650    0.4086 H         1 PHENYL      0.0000 
     17 H4         -1.4783    2.0686    0.1208 H         1 PHENYL      0.0000 
     18 H5          2.9703    4.8141    0.6073 H         1 PHENYL      0.0000 
     19 H6          5.4455    5.2031    0.6602 H         1 PHENYL      0.0000 
     20 H7          7.0132    3.3243    0.2862 H         1 PHENYL      0.0000 
     21 H8          6.1593    1.0207   -0.1468 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    4    7 1    
     8    7    8 ar   
     9    8    9 1    
    10    3    9 1    
    11    7   10 ar   
    12   10   11 ar   
    13   11   12 ar   
    14   12   13 ar   
    15    8   13 ar   
    16    1   14 1    
    17    2   15 1    
    18    5   16 1    
    19    6   17 1    
    20   10   18 1    
    21   11   19 1    
    22   12   20 1    
    23   13   21 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