ContaminantDB: Showing structure for CHEM046181: 1,1,2,3,3-pentachloroprop-1-ene

15338
  -OEChem-10111915013D

9  8  0     0  0  0  0  0  0999 V2000
    2.1765    0.2275   -1.4647 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1768    0.2291    1.4645 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1982   -2.0218    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218   -0.8072    0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568    1.9153   -0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    0.5328   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628   -0.2866    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0088    1.6060   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15338

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.29
2 -0.29
3 -0.14
4 -0.14
5 -0.14
6 0.72
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00003BEA00000001

> <PUBCHEM_MMFF94_ENERGY>
7.833

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18270113647173329107
12423570 1 16399175014731853682
12897270 3 18410581694976437407
12932741 1 17703508800836771501
16714656 1 18265630937961022167
20711978 78 16056610858296512804
21040471 1 18338798918383601638
23211744 41 17702641367835218512
23552423 10 18116440236823918943
24536 1 18041843896196398701
29004967 10 15984834717834175630
5084963 1 18130239210615172236

> <PUBCHEM_SHAPE_MULTIPOLES>
173.99
3.56
1.79
1.19
0.6
0.2
0
-0.33
0
0.85
0
-1.2
-0.13
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
283.935

> <PUBCHEM_SHAPE_VOLUME>
120

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046181: 1,1,2,3,3-pentachloroprop-1-ene

Structure for CHEM046181: 1,1,2,3,3-pentachloroprop-1-ene