ContaminantDB: Showing structure for CHEM046110: 1,2,6,8-tetrachloronaphthalene

115188
  -OEChem-10111914593D

18 19  0     0  0  0  0  0  0999 V2000
    2.1687    2.1439   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6539    3.0048    0.0018 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1204   -0.2377   -0.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3388   -0.7304    0.0022 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0822    0.2572   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415   -1.0931   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566    0.5456    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810    1.2793   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -1.3817   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6217   -2.1153    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3998   -0.4825    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424    0.9742   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6590   -0.3537   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9831   -1.8104    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498   -2.4183   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3187   -3.1603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9951    1.7611   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015   -2.6267    0.0010 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 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
115188

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 0.18
12 -0.15
13 0.18
14 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.18
3 -0.18
4 -0.18
7 0.18
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 5 6 7 10 11 14 rings
6 5 6 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0001C1F400000001

> <PUBCHEM_MMFF94_ENERGY>
49.4104

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338517550765242628
11132069 177 18341604966589236194
11206711 2 18337394833518915532
11471102 20 18338230565825519799
11680986 33 18049443939568740233
12032990 46 18410016550268685083
13140716 1 18266174118385870922
13221675 6 18411420596294114646
13380535 76 18409730677156006946
13897977 150 18266456705727286949
14251717 144 18339919428591998983
15196674 1 18410856512585189798
15536298 74 18271807985864815976
16945 1 18410855417257766022
193761 8 18050567335325045668
200 152 18201992231922591975
20201158 50 18408603656141172915
20510252 161 18270680861707665048
20588541 1 18410578396130642275
20645477 70 18412822504333224895
21267235 1 18411428327541338951
21501502 16 18193839236705759346
221490 88 18048035465685924435
2334 1 18122626325448838926
23402539 116 18343574153360331639
23402655 69 18340758248821665229
23463225 33 18409166623158081002
23552423 10 18407761430123201871
23559900 14 17334494905313637486
2748010 2 18194684988901981582
43471831 8 18263078830029748906
528886 8 18411414037847411770
537710 114 18335990864560466405
53812653 166 18342452634662755882
54173680 148 17689998929667751826
7364860 26 18270400611129118160
8809292 202 18187650253278195875

> <PUBCHEM_SHAPE_MULTIPOLES>
295.59
5.7
2.69
0.63
1.05
1.5
0
-1.31
0
-0.37
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
611.256

> <PUBCHEM_SHAPE_VOLUME>
164.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046110: 1,2,6,8-tetrachloronaphthalene

Structure for CHEM046110: 1,2,6,8-tetrachloronaphthalene