struct_013.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_015
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:21:36 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:22:58 1999

@<TRIPOS>MOLECULE
struct_015
   24    25     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1          4.2110   -2.1412    3.8057 C.2       1 PHENYL      0.0000 
      2 N2          4.8509   -2.1621    2.6259 N.am      1 PHENYL      0.0000 
      3 C3          4.5435   -1.0458    1.9366 C.2       1 PHENYL      0.0000 
      4 C4          3.5553   -0.1996    2.7088 C.3       1 PHENYL      0.0000 
      5 N5          3.4737   -1.0251    3.9020 N.am      1 PHENYL      0.0000 
      6 O6          4.9992   -0.7321    0.8485 O.2       1 PHENYL      0.0000 
      7 O7          4.2930   -3.0050    4.6642 O.2       1 PHENYL      0.0000 
      8 C8          4.1877    1.1839    3.0033 C.3       1 PHENYL      0.0000 
      9 C           2.1566   -0.0771    2.0698 C.ar      1 PHENYL      0.0000 
     10 C           1.1274    0.5403    2.7925 C.ar      1 PHENYL      0.0000 
     11 C          -0.1470    0.6951    2.2396 C.ar      1 PHENYL      0.0000 
     12 C          -0.4132    0.2208    0.9533 C.ar      1 PHENYL      0.0000 
     13 C           0.5991   -0.4138    0.2301 C.ar      1 PHENYL      0.0000 
     14 C           1.8721   -0.5670    0.7877 C.ar      1 PHENYL      0.0000 
     15 H1          5.4739   -2.8816    2.3156 H         1 PHENYL      0.0000 
     16 H2          2.9201   -0.7743    4.6974 H         1 PHENYL      0.0000 
     17 H3          3.5729    1.7617    3.7081 H         1 PHENYL      0.0000 
     18 H4          4.2847    1.7544    2.0670 H         1 PHENYL      0.0000 
     19 H5          5.1874    1.0542    3.4462 H         1 PHENYL      0.0000 
     20 H6          1.3051    0.9077    3.7973 H         1 PHENYL      0.0000 
     21 H7         -0.9312    1.1840    2.8096 H         1 PHENYL      0.0000 
     22 H8         -1.4006    0.3437    0.5190 H         1 PHENYL      0.0000 
     23 H9          0.3951   -0.7892   -0.7682 H         1 PHENYL      0.0000 
     24 H10         2.6273   -1.0758    0.2016 H         1 PHENYL      0.0000 
@<TRIPOS>BOND
     1    1    2 am   
     2    3    2 am   
     3    4    3 1    
     4    4    5 1    
     5    5    1 am   
     6    3    6 2    
     7    1    7 2    
     8    4    8 1    
     9    9   10 ar   
    10    9   14 ar   
    11   14   13 ar   
    12   13   12 ar   
    13   12   11 ar   
    14   11   10 ar   
    15    9    4 1    
    16    2   15 1    
    17    5   16 1    
    18    8   17 1    
    19    8   18 1    
    20    8   19 1    
    21   10   20 1    
    22   11   21 1    
    23   12   22 1    
    24   13   23 1    
    25   14   24 1    
@<TRIPOS>SUBSTRUCTURE
     1 PHENYL      9 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