SynCED: Showing structure for CHEM025166: 1,2,4,5-Tetrathiane

520409
  -OEChem-09042103283D

10 10  0     0  0  0  0  0  0999 V2000
   -0.9714    1.4986   -0.3536 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620    1.5048    0.3534 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621   -1.5046   -0.3535 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9713   -1.4988    0.3534 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -0.0050    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6464    0.0050   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999   -0.0045    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252   -0.0083    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005    0.0046   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7254    0.0084   -0.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520409

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.23
2 -0.23
3 -0.23
4 -0.23
5 0.46
6 0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0007F0D900000001

> <PUBCHEM_MMFF94_ENERGY>
-8.1691

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18338815462713670558
18185500 45 18338796818139520543
20096714 4 18412269466452035986
20651381 6 17113541411379314915
21040471 1 18266737970023779268
23235685 24 17257088164934117972
241688 4 18194684988717332954
66348 1 18410573968087691485

> <PUBCHEM_SHAPE_MULTIPOLES>
138.88
2.26
2.13
0.81
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
210.916

> <PUBCHEM_SHAPE_VOLUME>
101.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM025166: 1,2,4,5-Tetrathiane

Structure for CHEM025166: 1,2,4,5-Tetrathiane