struct_004.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_004
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 10:56:36 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:03:22 1999

@<TRIPOS>MOLECULE
struct_004
   40    43     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1         -7.9402    1.5061    0.2351 C.3       1 GONATRIENE    0.0000 
      2 C2         -8.2661    1.3099   -1.2620 C.3       1 GONATRIENE    0.0000 
      3 C3         -8.8115   -0.0839   -1.4165 C.2       1 GONATRIENE    0.0000 
      4 C4         -8.1593   -1.1898   -0.6977 C.2       1 GONATRIENE    0.0000 
      5 C5         -7.2616   -0.9578    0.2684 C.2       1 GONATRIENE    0.0000 
      6 C6         -6.4894   -2.0605    0.8657 C.2       1 GONATRIENE    0.0000 
      7 C7         -5.2626   -1.8102    1.3411 C.2       1 GONATRIENE    0.0000 
      8 C8         -4.6459   -0.4269    1.2992 C.3       1 GONATRIENE    0.0000 
      9 C9         -5.4325    0.5760    0.3905 C.3       1 GONATRIENE    0.0000 
     10 C10        -6.9384    0.4358    0.7601 C.3       1 GONATRIENE    0.0000 
     11 C11        -4.8371    2.0085    0.5280 C.3       1 GONATRIENE    0.0000 
     12 C12        -3.3255    2.0188    0.1585 C.3       1 GONATRIENE    0.0000 
     13 C13        -2.5753    0.9902    1.0385 C.3       1 GONATRIENE    0.0000 
     14 C14        -3.1622   -0.4244    0.8511 C.3       1 GONATRIENE    0.0000 
     15 C15        -2.1665   -1.2768    1.6726 C.3       1 GONATRIENE    0.0000 
     16 C16        -0.7844   -0.6160    1.3858 C.3       1 GONATRIENE    0.0000 
     17 C17        -1.0835    0.7565    0.7142 C.3       1 GONATRIENE    0.0000 
     18 O18        -9.7718   -0.3013   -2.1382 O.2       1 GONATRIENE    0.0000 
     19 H1         -8.8910    1.3845    0.7834 H         1 GONATRIENE    0.0000 
     20 H2         -7.5877    2.5286    0.4355 H         1 GONATRIENE    0.0000 
     21 H3         -7.3633    1.4283   -1.8808 H         1 GONATRIENE    0.0000 
     22 H4         -9.0137    2.0548   -1.5809 H         1 GONATRIENE    0.0000 
     23 H5         -8.4000   -2.2105   -0.9958 H         1 GONATRIENE    0.0000 
     24 H6         -6.9056   -3.0681    0.9034 H         1 GONATRIENE    0.0000 
     25 H7         -4.6953   -2.6298    1.7830 H         1 GONATRIENE    0.0000 
     26 H8         -4.6862   -0.0707    2.3418 H         1 GONATRIENE    0.0000 
     27 H9         -5.3090    0.2901   -0.6692 H         1 GONATRIENE    0.0000 
     28 H10        -7.0238    0.4632    1.8603 H         1 GONATRIENE    0.0000 
     29 H11        -4.9786    2.3680    1.5599 H         1 GONATRIENE    0.0000 
     30 H12        -5.3433    2.7074   -0.1566 H         1 GONATRIENE    0.0000 
     31 H13        -2.8981    3.0226    0.3171 H         1 GONATRIENE    0.0000 
     32 H14        -3.2028    1.7575   -0.9052 H         1 GONATRIENE    0.0000 
     33 H15        -2.6563    1.3012    2.0957 H         1 GONATRIENE    0.0000 
     34 H16        -3.0984   -0.7348   -0.2065 H         1 GONATRIENE    0.0000 
     35 H17        -2.4155   -1.1885    2.7435 H         1 GONATRIENE    0.0000 
     36 H18        -2.1923   -2.3431    1.3944 H         1 GONATRIENE    0.0000 
     37 H19        -0.2278   -0.4781    2.3282 H         1 GONATRIENE    0.0000 
     38 H20        -0.1722   -1.2426    0.7156 H         1 GONATRIENE    0.0000 
     39 H21        -0.4389    1.5716    1.0821 H         1 GONATRIENE    0.0000 
     40 H22        -0.9597    0.6785   -0.3790 H         1 GONATRIENE    0.0000 
@<TRIPOS>BOND
     1    1    2 1    
     2    1   10 1    
     3    3   18 2    
     4   10    5 1    
     5   10    9 1    
     6    9    8 1    
     7    9   11 1    
     8    1   19 1    
     9   11   12 1    
    10    1   20 1    
    11    2   21 1    
    12   12   13 1    
    13    2   22 1    
    14    4   23 1    
    15   13   14 1    
    16   13   17 1    
    17    6   24 1    
    18   17   16 1    
    19    7   25 1    
    20    8   26 1    
    21   16   15 1    
    22    9   27 1    
    23   10   28 1    
    24   15   14 1    
    25   11   29 1    
    26   11   30 1    
    27   14    8 1    
    28   12   31 1    
    29    8    7 1    
    30   12   32 1    
    31    7    6 2    
    32   13   33 1    
    33   14   34 1    
    34    6    5 1    
    35   15   35 1    
    36   15   36 1    
    37    5    4 2    
    38    4    3 1    
    39   16   37 1    
    40    3    2 1    
    41   16   38 1    
    42   17   39 1    
    43   17   40 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