ContaminantDB: Showing structure for CHEM003826: Trichloroacetic acid

6421
  -OEChem-10211911263D

8  7  0     0  0  0  0  0  0999 V2000
    1.2231   -1.6658    0.0361 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    0.8235   -1.4563 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0876    0.8956    1.4458 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4986    1.1525   -0.0292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008   -1.1096    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762   -0.0121    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9324   -0.0842   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784    1.1053   -0.0387 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  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6421

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.29
2 -0.29
3 -0.29
4 -0.65
5 -0.57
6 0.93
7 0.66
8 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 acceptor
1 5 acceptor
3 4 5 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000191500000001

> <PUBCHEM_MMFF94_ENERGY>
9.3639

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.283

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 9306647462905332862
21040471 1 18338234860603125933
24536 1 18113050554096902647
29004967 10 17244449407716855914
5084963 1 17128433622220799512
5943 1 11773545694231406346

> <PUBCHEM_SHAPE_MULTIPOLES>
137.93
1.92
1.57
1.29
0.65
0.51
-0.02
0.11
-0.04
-0.29
0.05
-0.7
-0.6
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
235.443

> <PUBCHEM_SHAPE_VOLUME>
93.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM003826: Trichloroacetic acid

Structure for CHEM003826: Trichloroacetic acid