struct_047.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_055
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 20:34:52 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 20:37:06 1999

@<TRIPOS>MOLECULE
struct_055
   28    29     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1         -0.1298   -0.8369    1.2337 C.2       1 PHENYL      0.0000 
      2 N2          0.3912   -0.8507   -0.0123 N.am      1 PHENYL      0.0000 
      3 C3          1.8226   -0.6428   -0.2159 C.3       1 PHENYL      0.0000 
      4 N4          2.6490   -1.2797    0.8376 N.3       1 PHENYL      0.0000 
      5 C5          2.0196   -1.5986    2.1373 C.3       1 PHENYL      0.0000 
      6 C6          0.8238   -0.6518    2.3828 C.3       1 PHENYL      0.0000 
      7 C7          3.8849   -2.0121    0.4777 C.3       1 PHENYL      0.0000 
      8 C           3.6692   -3.5307    0.3924 C.ar      1 PHENYL      0.0000 
      9 C           4.6526   -4.4099    0.8627 C.ar      1 PHENYL      0.0000 
     10 C           4.4563   -5.7926    0.8046 C.ar      1 PHENYL      0.0000 
     11 C           3.2744   -6.3090    0.2672 C.ar      1 PHENYL      0.0000 
     12 C           2.2925   -5.4385   -0.2129 C.ar      1 PHENYL      0.0000 
     13 C           2.4917   -4.0562   -0.1529 C.ar      1 PHENYL      0.0000 
     14 O14        -1.3239   -0.9714    1.4514 O.2       1 PHENYL      0.0000 
     15 H1         -0.2052   -0.9625   -0.8112 H         1 PHENYL      0.0000 
     16 H2          2.0287    0.4379   -0.1816 H         1 PHENYL      0.0000 
     17 H3          2.1103   -1.0059   -1.2161 H         1 PHENYL      0.0000 
     18 H4          2.7574   -1.4787    2.9468 H         1 PHENYL      0.0000 
     19 H5          1.6662   -2.6421    2.1363 H         1 PHENYL      0.0000 
     20 H6          1.1641    0.3953    2.4132 H         1 PHENYL      0.0000 
     21 H7          0.3379   -0.8937    3.3421 H         1 PHENYL      0.0000 
     22 H8          4.6322   -1.7775    1.2514 H         1 PHENYL      0.0000 
     23 H9          4.2914   -1.6661   -0.4846 H         1 PHENYL      0.0000 
     24 H10         5.5787   -4.0239    1.2766 H         1 PHENYL      0.0000 
     25 H11         5.2223   -6.4662    1.1767 H         1 PHENYL      0.0000 
     26 H12         3.1197   -7.3826    0.2229 H         1 PHENYL      0.0000 
     27 H13         1.3740   -5.8368   -0.6331 H         1 PHENYL      0.0000 
     28 H14         1.7205   -3.3970   -0.5342 H         1 PHENYL      0.0000 
@<TRIPOS>BOND
     1    2    1 am   
     2    3    2 1    
     3    4    3 1    
     4    4    5 1    
     5    5    6 1    
     6    6    1 1    
     7    7    4 1    
     8    8    9 ar   
     9    8   13 ar   
    10   13   12 ar   
    11   12   11 ar   
    12   11   10 ar   
    13   10    9 ar   
    14    8    7 1    
    15    1   14 2    
    16    2   15 1    
    17    3   16 1    
    18    3   17 1    
    19    5   18 1    
    20    5   19 1    
    21    6   20 1    
    22    6   21 1    
    23    7   22 1    
    24    7   23 1    
    25    9   24 1    
    26   10   25 1    
    27   11   26 1    
    28   12   27 1    
    29   13   28 1    
@<TRIPOS>SUBSTRUCTURE
     1 PHENYL      8 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