struct_039.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_046
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 20:17:02 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 20:17:47 1999

@<TRIPOS>MOLECULE
struct_046
   39    42     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1         -3.9054    2.9482   -0.5281 C.ar      1 GONATRIENE    0.0000 
      2 C2         -5.2599    2.7953   -0.2206 C.ar      1 GONATRIENE    0.0000 
      3 C3         -5.7483    1.5461    0.1647 C.ar      1 GONATRIENE    0.0000 
      4 C4         -4.8801    0.4536    0.2035 C.ar      1 GONATRIENE    0.0000 
      5 C5         -3.5241    0.6069   -0.1092 C.ar      1 GONATRIENE    0.0000 
      6 C6         -2.6568   -0.6588   -0.1289 C.3       1 GONATRIENE    0.0000 
      7 C7         -1.2646   -0.4100   -0.7563 C.3       1 GONATRIENE    0.0000 
      8 C8         -0.6714    0.8670   -0.1185 C.3       1 GONATRIENE    0.0000 
      9 C9         -1.4905    2.1084   -0.5826 C.3       1 GONATRIENE    0.0000 
     10 C10        -3.0068    1.8803   -0.3955 C.ar      1 GONATRIENE    0.0000 
     11 C11        -0.9350    3.3816    0.1308 C.3       1 GONATRIENE    0.0000 
     12 C12         0.5790    3.5852   -0.1650 C.3       1 GONATRIENE    0.0000 
     13 C13         1.3558    2.3172    0.2590 C.3       1 GONATRIENE    0.0000 
     14 C14         0.8188    1.0829   -0.4917 C.3       1 GONATRIENE    0.0000 
     15 C15         1.8313   -0.0020   -0.0540 C.3       1 GONATRIENE    0.0000 
     16 C16         3.1940    0.7533   -0.0053 C.3       1 GONATRIENE    0.0000 
     17 C17         2.8589    2.2711   -0.0921 C.3       1 GONATRIENE    0.0000 
     18 H1         -3.5721    3.9157   -0.8820 H         1 GONATRIENE    0.0000 
     19 H2         -5.9329    3.6451   -0.2828 H         1 GONATRIENE    0.0000 
     20 H3         -6.7946    1.4247    0.4276 H         1 GONATRIENE    0.0000 
     21 H4         -5.2676   -0.5224    0.4790 H         1 GONATRIENE    0.0000 
     22 H5         -3.1688   -1.4564   -0.6916 H         1 GONATRIENE    0.0000 
     23 H6         -2.5421   -0.9926    0.9153 H         1 GONATRIENE    0.0000 
     24 H7         -1.3485   -0.2807   -1.8476 H         1 GONATRIENE    0.0000 
     25 H8         -0.6260   -1.2861   -0.5604 H         1 GONATRIENE    0.0000 
     26 H9         -0.7461    0.7686    0.9778 H         1 GONATRIENE    0.0000 
     27 H10        -1.3558    2.2442   -1.6683 H         1 GONATRIENE    0.0000 
     28 H11        -1.0973    3.2837    1.2163 H         1 GONATRIENE    0.0000 
     29 H12        -1.4417    4.2987   -0.2031 H         1 GONATRIENE    0.0000 
     30 H13         0.9671    4.4559    0.3890 H         1 GONATRIENE    0.0000 
     31 H14         0.7233    3.7704   -1.2419 H         1 GONATRIENE    0.0000 
     32 H15         1.2485    2.1795    1.3501 H         1 GONATRIENE    0.0000 
     33 H16         0.9102    1.2260   -1.5828 H         1 GONATRIENE    0.0000 
     34 H17         1.8513   -0.8641   -0.7407 H         1 GONATRIENE    0.0000 
     35 H18         1.5593   -0.3622    0.9524 H         1 GONATRIENE    0.0000 
     36 H19         3.8478    0.4585   -0.8433 H         1 GONATRIENE    0.0000 
     37 H20         3.7203    0.5233    0.9365 H         1 GONATRIENE    0.0000 
     38 H21         3.4697    2.8922    0.5832 H         1 GONATRIENE    0.0000 
     39 H22         3.0003    2.6325   -1.1246 H         1 GONATRIENE    0.0000 
@<TRIPOS>BOND
     1    1    2 ar   
     2    1   10 ar   
     3    1   18 1    
     4   10    5 ar   
     5   10    9 1    
     6    9    8 1    
     7    9   11 1    
     8    9   27 1    
     9   11   12 1    
    10   11   28 1    
    11   11   29 1    
    12   12   13 1    
    13   12   30 1    
    14   12   31 1    
    15   13   14 1    
    16   13   17 1    
    17   13   32 1    
    18   17   16 1    
    19   17   38 1    
    20   17   39 1    
    21   16   15 1    
    22   16   36 1    
    23   16   37 1    
    24   15   14 1    
    25   15   34 1    
    26   15   35 1    
    27   14    8 1    
    28   14   33 1    
    29    8    7 1    
    30    8   26 1    
    31    7    6 1    
    32    7   24 1    
    33    7   25 1    
    34    6    5 1    
    35    6   22 1    
    36    6   23 1    
    37    5    4 ar   
    38    4    3 ar   
    39    4   21 1    
    40    3    2 ar   
    41    3   20 1    
    42    2   19 1    
@<TRIPOS>SUBSTRUCTURE
     1 GONATRIENE     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