T3DB: Showing structure for T3D0165: Hexachlorocyclopentadiene

6478
  -OEChem-10171906323D

11 11  0     0  0  0  0  0  0999 V2000
    2.1381    0.0006    1.4661 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    0.0006   -1.4666 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    2.7817    0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7053   -2.7812    0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967    1.6787    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4957   -1.6801    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1350    0.0003   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758    1.1632   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1763   -1.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900    0.7223   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -0.7230   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6478

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.29
10 0.14
11 0.14
2 -0.29
3 -0.14
4 -0.14
5 -0.14
6 -0.14
7 0.86

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000194E00000001

> <PUBCHEM_MMFF94_ENERGY>
20.1758

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18337401533910490503
12423570 1 15522383064996634710
15219459 52 17830464881705959967
161256 15 18051426346217478493
16945 1 18410573985589255559
193761 8 18410575084995388295
20511035 2 18124590886450687207
21040471 1 18266741268674765573
23552423 10 18189344463215433935
23559900 14 18199761250369493254
241688 4 18341344287939248194
2748010 2 18413103944316888830
4369600 1 18410584976220844108
5084963 1 17916039012549319395

> <PUBCHEM_SHAPE_MULTIPOLES>
237.59
3.09
2.96
1.04
1.16
0
0
0
0
0.37
0
-0.87
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.527

> <PUBCHEM_SHAPE_VOLUME>
151.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D0165: Hexachlorocyclopentadiene

Structure for T3D0165: Hexachlorocyclopentadiene