struct_030.mol2

来自「药物开发中的基于结构的从头设计代码」· MOL2 代码 · 共 80 行

#	Name:			struct_032
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:52:26 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:53:44 1999

@<TRIPOS>MOLECULE
struct_032
   27    29     2     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C          -0.1312   -0.0975   -0.2695 C.ar      1 PHENYL      0.0000 
      2 C           1.2206    0.1136   -0.0471 C.ar      1 PHENYL      0.0000 
      3 C           1.7171    1.4023    0.1540 C.ar      1 PHENYL      0.0000 
      4 C           0.8135    2.4717    0.1255 C.ar      1 PHENYL      0.0000 
      5 C          -0.5529    2.2518   -0.0991 C.ar      1 PHENYL      0.0000 
      6 C          -1.0446    0.9565   -0.3005 C.ar      1 PHENYL      0.0000 
      7 C7         -0.3440   -1.5763   -0.4488 C.2       1 PHENYL      0.0000 
      8 C8          0.8443   -2.1884   -0.3336 C.2       1 PHENYL      0.0000 
      9 C9          1.9768   -1.2112   -0.0646 C.3       1 PHENYL      0.0000 
     10 C           1.0750   -3.6853   -0.4516 C.ar      2 PHENYL      0.0000 
     11 C           2.3659   -4.2049   -0.2812 C.ar      2 PHENYL      0.0000 
     12 C           2.6110   -5.5777   -0.3796 C.ar      2 PHENYL      0.0000 
     13 C           1.5626   -6.4585   -0.6525 C.ar      2 PHENYL      0.0000 
     14 C           0.2718   -5.9556   -0.8270 C.ar      2 PHENYL      0.0000 
     15 C           0.0328   -4.5814   -0.7289 C.ar      2 PHENYL      0.0000 
     16 H1          2.7755    1.5654    0.3273 H         1 PHENYL      0.0000 
     17 H2          1.1765    3.4832    0.2794 H         1 PHENYL      0.0000 
     18 H3         -1.2378    3.0939   -0.1174 H         1 PHENYL      0.0000 
     19 H4         -2.0994    0.7732   -0.4753 H         1 PHENYL      0.0000 
     20 H5         -1.3289   -1.9967   -0.6369 H         1 PHENYL      0.0000 
     21 H6          2.7247   -1.2121   -0.8719 H         1 PHENYL      0.0000 
     22 H7          2.4529   -1.3868    0.9119 H         1 PHENYL      0.0000 
     23 H8          3.2042   -3.5517   -0.0688 H         2 PHENYL      0.0000 
     24 H9          3.6177   -5.9613   -0.2438 H         2 PHENYL      0.0000 
     25 H10         1.7495   -7.5253   -0.7284 H         2 PHENYL      0.0000 
     26 H11        -0.5477   -6.6355   -1.0399 H         2 PHENYL      0.0000 
     27 H12        -0.9819   -4.2351   -0.8750 H         2 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    1    7 1    
     8    7    8 2    
     9    8    9 1    
    10    2    9 1    
    11   10   11 ar   
    12   10   15 ar   
    13   15   14 ar   
    14   14   13 ar   
    15   13   12 ar   
    16   12   11 ar   
    17    8   10 1    
    18    3   16 1    
    19    4   17 1    
    20    5   18 1    
    21    6   19 1    
    22    7   20 1    
    23    9   21 1    
    24    9   22 1    
    25   11   23 1    
    26   12   24 1    
    27   13   25 1    
    28   14   26 1    
    29   15   27 1    
@<TRIPOS>SUBSTRUCTURE
     1 PHENYL      1 PERM              0 ****  ****    1 ROOT 
     2 PHENYL     10 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