File: dioxin.mol2

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file content (56 lines) | stat: -rw-r--r-- 2,365 bytes parent folder | download | duplicates (11)
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@<TRIPOS>MOLECULE
dioxin
 22 24 0 0 0
SMALL
GASTEIGER
Energy = 0

@<TRIPOS>ATOM
      1 C1         -1.8614    3.1206    0.2896 C.ar    1  <1>         0.0630
      2 C2         -2.8297    2.2803   -0.2820 C.ar    1  <1>         0.0630
      3 C3         -2.5291    0.9443   -0.5726 C.ar    1  <1>         0.0041
      4 C4         -1.2509    0.4622   -0.2845 C.ar    1  <1>         0.1721
      5 C5         -0.2823    1.3027    0.2875 C.ar    1  <1>         0.1721
      6 C6         -0.5805    2.6354    0.5781 C.ar    1  <1>         0.0041
      7 O1          1.0070    0.8738    0.5955 O.2     1  <1>        -0.4486
      8 C7          1.2508   -0.4623    0.2850 C.ar    1  <1>         0.1721
      9 C8          0.2824   -1.3026   -0.2874 C.ar    1  <1>         0.1721
     10 O2         -1.0073   -0.8741   -0.5944 O.2     1  <1>        -0.4486
     11 C9          0.5806   -2.6351   -0.5786 C.ar    1  <1>         0.0041
     12 C10         1.8616   -3.1204   -0.2904 C.ar    1  <1>         0.0630
     13 C11         2.8299   -2.2802    0.2818 C.ar    1  <1>         0.0630
     14 C12         2.5290   -0.9445    0.5730 C.ar    1  <1>         0.0041
     15 Cl1        -2.2109    4.7396    0.6469 Cl      1  <1>        -0.0819
     16 Cl2        -4.3845    2.8531   -0.6361 Cl      1  <1>        -0.0819
     17 Cl3         2.2111   -4.7393   -0.6480 Cl      1  <1>        -0.0819
     18 Cl4         4.3844   -2.8534    0.6362 Cl      1  <1>        -0.0819
     19 H1         -3.2789    0.2742   -1.0208 H       1  <1>         0.0671
     20 H2          0.1885    3.2833    1.0267 H       1  <1>         0.0671
     21 H3         -0.1883   -3.2829   -1.0274 H       1  <1>         0.0671
     22 H4          3.2787   -0.2745    1.0219 H       1  <1>         0.0671
@<TRIPOS>BOND
     1     1     2    2
     2     1     6    1
     3     1    15    1
     4     2     3    1
     5     2    16    1
     6     3     4    2
     7     3    19    1
     8     4     5    1
     9     4    10    1
    10     5     6    2
    11     5     7    1
    12     6    20    1
    13     7     8    1
    14     8     9    2
    15     8    14    1
    16     9    10    1
    17     9    11    1
    18    11    12    2
    19    11    21    1
    20    12    13    1
    21    12    17    1
    22    13    14    2
    23    13    18    1
    24    14    22    1