SynCED: Showing structure for CHEM003997: Acetylene

6326
  -OEChem-10201900373D

4  3  0     0  0  0  0  0  0999 V2000
   -0.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6650    0.0000   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650    0.0000    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6326

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.18
2 -0.18
3 0.18
4 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 hydrophobe
1 2 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
2

> <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>
000018B600000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0155

> <PUBCHEM_FEATURE_SELFOVERLAP>
12.553

> <PUBCHEM_SHAPE_FINGERPRINT>
21015797 1 18410575119022817310
260 1 18410856563934756871

> <PUBCHEM_SHAPE_MULTIPOLES>
41.16
0.98
0.62
0.62
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
61.201

> <PUBCHEM_SHAPE_VOLUME>
30.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM003997: Acetylene

Structure for CHEM003997: Acetylene