struct_012.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_014
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:20:04 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:21:17 1999

@<TRIPOS>MOLECULE
struct_014
   32    33     2     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1          0.3446    0.9081    1.3479 C.3       1 CYCLOHEXYL    0.0000 
      2 C2          0.5413    1.3989   -0.1140 C.3       1 CYCLOHEXYL    0.0000 
      3 C3          1.1876    0.2712   -0.9672 C.3       1 CYCLOHEXYL    0.0000 
      4 C4          0.3262   -1.0178   -0.9236 C.3       1 CYCLOHEXYL    0.0000 
      5 C5          0.1383   -1.4971    0.5382 C.3       1 CYCLOHEXYL    0.0000 
      6 C6         -0.5188   -0.3795    1.3877 C.3       1 CYCLOHEXYL    0.0000 
      7 C7          1.4116    2.6901   -0.1455 C.3       1 CYCLOHEXYL    0.0000 
      8 O8          0.8578    3.7325    0.6753 O.3       1 CYCLOHEXYL    0.0000 
      9 C           1.6409    3.1842   -1.5872 C.ar      2 PHENYL      0.0000 
     10 C           0.5683    3.6396   -2.3641 C.ar      2 PHENYL      0.0000 
     11 C           0.7757    4.0858   -3.6725 C.ar      2 PHENYL      0.0000 
     12 C           2.0611    4.0795   -4.2195 C.ar      2 PHENYL      0.0000 
     13 C           3.1369    3.6249   -3.4529 C.ar      2 PHENYL      0.0000 
     14 C           2.9261    3.1795   -2.1447 C.ar      2 PHENYL      0.0000 
     15 H1         -0.1525    1.6901    1.9454 H         1 CYCLOHEXYL    0.0000 
     16 H2          1.3252    0.7007    1.8065 H         1 CYCLOHEXYL    0.0000 
     17 H3         -0.4516    1.6296   -0.5341 H         1 CYCLOHEXYL    0.0000 
     18 H4          1.2841    0.5925   -2.0174 H         1 CYCLOHEXYL    0.0000 
     19 H5          2.1971    0.0498   -0.5843 H         1 CYCLOHEXYL    0.0000 
     20 H6         -0.6596   -0.8179   -1.3754 H         1 CYCLOHEXYL    0.0000 
     21 H7          0.8162   -1.8117   -1.5122 H         1 CYCLOHEXYL    0.0000 
     22 H8         -0.4973   -2.3984    0.5548 H         1 CYCLOHEXYL    0.0000 
     23 H9          1.1181   -1.7617    0.9691 H         1 CYCLOHEXYL    0.0000 
     24 H10        -1.5261   -0.1615    0.9958 H         1 CYCLOHEXYL    0.0000 
     25 H11        -0.6256   -0.7229    2.4305 H         1 CYCLOHEXYL    0.0000 
     26 H12         2.3814    2.4569    0.3211 H         1 CYCLOHEXYL    0.0000 
     27 H13        -0.0107    4.0050    0.4018 H         1 CYCLOHEXYL    0.0000 
     28 H14        -0.4388    3.6508   -1.9621 H         2 PHENYL      0.0000 
     29 H15        -0.0630    4.4378   -4.2654 H         2 PHENYL      0.0000 
     30 H16         2.2233    4.4260   -5.2355 H         2 PHENYL      0.0000 
     31 H17         4.1374    3.6177   -3.8745 H         2 PHENYL      0.0000 
     32 H18         3.7752    2.8279   -1.5676 H         2 PHENYL      0.0000 
@<TRIPOS>BOND
     1    1    2 1    
     2    1    6 1    
     3    6    5 1    
     4    5    4 1    
     5    4    3 1    
     6    3    2 1    
     7    2    7 1    
     8    7    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    7    9 1    
    16    1   15 1    
    17    1   16 1    
    18    2   17 1    
    19    3   18 1    
    20    3   19 1    
    21    4   20 1    
    22    4   21 1    
    23    5   22 1    
    24    5   23 1    
    25    6   24 1    
    26    6   25 1    
    27    7   26 1    
    28    8   27 1    
    29   10   28 1    
    30   11   29 1    
    31   12   30 1    
    32   13   31 1    
    33   14   32 1    
@<TRIPOS>SUBSTRUCTURE
     1 CYCLOHEXYL     1 PERM              0 ****  ****    1 ROOT 
     2 PHENYL      9 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