ContaminantDB: Showing structure for CHEM012990: Tetrachlorothiophene

22344
  -OEChem-10091910293D

9  9  0     0  0  0  0  0  0999 V2000
   -1.6636   -2.0651   -0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6635   -2.0651    0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8738    1.1394    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8739    1.1393   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    1.8343    0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   -0.6341   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -0.6340    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297    0.6425   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297    0.6427    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
22344

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.12
2 -0.12
3 -0.12
4 -0.12
5 -0.08
6 0.12
7 0.12
8 0.16
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0000574800000001

> <PUBCHEM_MMFF94_ENERGY>
2.8515

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18193838377743884077
12423570 1 12251902594234335200
13380535 21 18338811064524851398
13380535 76 18410567392376833670
14325111 11 18338516335769870565
16945 1 18410573989446788708
193761 8 18410856563935120646
21040471 1 18410855447359590277
21501502 16 18410568491893879107
23235685 24 18410568487593792965
23552423 10 18334298677732074974
241688 4 16899621511411215586
2748010 2 18411143532185474583
528862 383 18262233305228662800
68250623 7 18410573985151860386

> <PUBCHEM_SHAPE_MULTIPOLES>
196.54
3.58
2.5
0.64
0
0.98
0
-0.94
0
0
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
356.938

> <PUBCHEM_SHAPE_VOLUME>
126.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012990: Tetrachlorothiophene

Structure for CHEM012990: Tetrachlorothiophene