ContaminantDB: Showing structure for CHEM044110: 1,2,3,3,4,5-hexachlorocyclopent-1-ene

14940347
  -OEChem-10101915293D

13 13  0     1  0  0  0  0  0999 V2000
    2.5601    1.2836   -0.4786 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2773   -0.7599    1.7389 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4872   -2.1627   -0.8086 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188    2.4305    1.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6505   -2.2558    0.3409 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459    0.7718   -0.3882 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9766    0.5230   -0.7378 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7291   -0.7961    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457    1.4228   -0.4611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7738   -0.8302    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956    0.3730   -0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560    0.3030   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4553    2.0733   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  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
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14940347

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
6
3
4
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.29
2 -0.29
3 -0.29
4 -0.29
5 -0.14
6 -0.14
7 0.29
8 0.72
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <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>
2

> <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>
00E3F8BB00000001

> <PUBCHEM_MMFF94_ENERGY>
23.3134

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11392631950798297424
12524768 44 18335985276813133119
13024252 1 16736636986264113508
13380535 76 18408879667961525351
137420 1 14656829622824737714
16945 1 18338252487032857916
21040471 1 18335419075701357021
22344851 341 18113905978301253322
23552423 10 17978229361806681621
241688 4 17256805594614139922
2748010 2 18267873967525368116
4369600 1 18273208729050085837
5084963 1 17841145550458467299
528862 383 17968367966365579217
528886 8 18342461473388913828
68250623 7 18114738343211280802

> <PUBCHEM_SHAPE_MULTIPOLES>
237.59
3.03
2.71
1.2
0.89
0.28
0.48
-0.32
-0.55
-0.05
0.25
-0.47
0.06
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
432.725

> <PUBCHEM_SHAPE_VOLUME>
151.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044110: 1,2,3,3,4,5-hexachlorocyclopent-1-ene

Structure for CHEM044110: 1,2,3,3,4,5-hexachlorocyclopent-1-ene