ContaminantDB: Showing structure for CHEM046119: 1,2,3,8-tetrachloronaphthalene

524222
  -OEChem-10111914593D

18 19  0     0  0  0  0  0  0999 V2000
   -0.4691   -2.7940   -0.0017 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4414   -2.3504    0.0020 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422   -1.5470    0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901    1.5906    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -0.1905   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    1.2106    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305   -1.0429   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9232    1.7181    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8952   -0.6980   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5025    2.0631   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8245   -0.5214   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205    0.8565    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925    0.1637   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965    1.5416   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797    2.7960    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3733    3.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157   -0.2065   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    2.2123   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
524222

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 0.18
12 0.18
13 -0.15
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 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 5 6 7 8 11 12 rings
6 5 6 9 10 13 14 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>
0007FFBE00000001

> <PUBCHEM_MMFF94_ENERGY>
52.0557

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411134774889784097
10967382 1 18266741277122138951
11132069 177 18338510837731430657
11471102 20 18265891354992947677
11680986 33 18411137996136004442
12382932 28 18412821395751445672
13140716 1 18338797806129607635
13380535 21 18409457980970824661
13380535 76 18337949116402523354
13897977 150 18410290281366477197
14325111 11 18410575102059563713
14790565 3 17548439015748334720
15196674 1 18410575097975346148
15442244 35 18267584615531040185
15536298 74 18343300340763220434
15775835 57 18335145271293721724
16945 1 18266741478980359588
17990270 104 18410011026877257074
18186145 218 18341616971165474133
193761 8 18410575093274339879
20510252 161 18200316653174007097
20588541 1 18193840581051647915
20645476 183 18041863768946910686
20645477 70 18336821975640327597
21501502 16 18409728469315456749
2334 1 18410856572667194215
23402539 116 18198049485961802055
23463225 33 18337108939020921842
23526114 1 18410292480189272679
23552423 10 18407762546957143148
23559900 14 18343311388363884476
2748010 2 18409731737822518383
2897 32 18409730694282628446
335352 9 18122343467619259949
528886 8 18411132507051866073
53812653 166 18341890792452538568
63268167 104 18339928125404972793
7364860 26 18342173320112610642
8809292 202 18262244300371600155

> <PUBCHEM_SHAPE_MULTIPOLES>
295.59
5.08
2.97
0.63
1.61
1.15
0
-0.61
0
-0.21
0
0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
611.667

> <PUBCHEM_SHAPE_VOLUME>
163.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046119: 1,2,3,8-tetrachloronaphthalene

Structure for CHEM046119: 1,2,3,8-tetrachloronaphthalene