ContaminantDB: Showing structure for CHEM044093: 2,3,4,6-Tetrachloropyridine

84208
  -OEChem-10101915293D

11 11  0     0  0  0  0  0  0999 V2000
    2.8070   -0.3357   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5028    2.6044   -0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -2.8276    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358    0.2653   -0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1205   -1.0802   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5376    1.1701    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0917   -0.1051    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8447    1.3215    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271   -1.1878    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6226    0.1750   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3037    2.3056    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
84208

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.18
10 0.49
11 0.15
2 -0.18
3 -0.18
4 -0.18
5 -0.62
6 0.18
7 0.18
8 -0.15
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 5 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
000148F000000001

> <PUBCHEM_MMFF94_ENERGY>
18.6338

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410009961693595911
12423570 1 15899287550637309932
13380535 76 18052531363930024324
13380536 305 18410862095910864356
161256 15 17981328893622796510
16945 1 18410575059083198693
193761 8 17906452482483518182
21040471 1 18050568744143124385
2334 1 18122343755218525031
23402655 69 18122888860443350829
23552423 10 18337386161942962839
241688 4 17762058739802868057
2748010 2 18192716863046038591
5084963 1 18131069359084581377

> <PUBCHEM_SHAPE_MULTIPOLES>
208.29
3.55
2.77
0.62
2.02
0.35
0
-0.29
0
-1.59
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.038

> <PUBCHEM_SHAPE_VOLUME>
129.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044093: 2,3,4,6-Tetrachloropyridine

Structure for CHEM044093: 2,3,4,6-Tetrachloropyridine