ContaminantDB: Showing structure for CHEM011099: 2,3,5,6-Tetrachlorpyridine

16990
  -OEChem-10091910093D

11 11  0     0  0  0  0  0  0999 V2000
   -2.6814   -1.5981    0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6819   -1.5983    0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544    1.6631    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5539    1.6640    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.3807    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -1.4145   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2025   -0.7165   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026   -0.7164   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1488    0.6679    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.6681   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -2.5024   -0.0006 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  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16990

> <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 -0.15
7 0.18
8 0.18
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>
0000425E00000001

> <PUBCHEM_MMFF94_ENERGY>
18.2404

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
13380535 21 18410867554756372644
14325111 11 18410855473034455008
161256 15 18340216296362213870
16945 1 18194402177995263019
193761 8 18410856563934763365
19973954 147 18410573985151483617
21040471 1 18410856551055409061
21501502 16 18410856563934763365
2334 1 18410575119022830277
23402655 69 18268975623207033967
23552423 10 18333733520033594630
241688 4 18335701606992037752
2748010 2 18410573985151457796
5084963 1 18273215300323577611
68250623 7 18410578383198144131

> <PUBCHEM_SHAPE_MULTIPOLES>
208.29
4.13
2.3
0.62
0
0.15
0
-0.07
0
0
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
398.058

> <PUBCHEM_SHAPE_VOLUME>
129.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011099: 2,3,5,6-Tetrachlorpyridine

Structure for CHEM011099: 2,3,5,6-Tetrachlorpyridine