ContaminantDB: Showing structure for CHEM046114: 1,3,5,7-tetrachloronaphthalene

91652
  -OEChem-10111914593D

18 19  0     0  0  0  0  0  0999 V2000
   -0.9292    3.2728   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9294   -3.2724   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0918   -1.0386    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    1.0379   -0.0009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0908    0.7018    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0909   -0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0360    1.5403    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -1.5401   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    1.2256    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3939   -1.2255   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3232    1.0024    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -1.0024    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5018   -0.3778   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018    0.3778    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5724    2.2983    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -2.2981   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1916    1.6584    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1915   -1.6585   -0.0001 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 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91652

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.18
14 0.18
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 13 rings
6 5 6 8 9 12 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>
0001660400000001

> <PUBCHEM_MMFF94_ENERGY>
37.4869

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18198907096209554032
10967382 1 18338517559371066438
11471102 20 18410288125503858775
11680986 33 17836356056465251794
13140716 1 18050568739774005672
13380535 21 18195819457089504472
13380535 76 18335702775397611714
14178342 30 18049427150715744714
14614273 12 18260822657548732429
14648413 74 17906172854337457210
14790565 3 18266474272176059553
15042514 8 18265050426398530658
15442244 35 17834393419440265523
16945 1 18194683665856856070
17990270 104 18050566240298633602
193761 8 18122626046049124359
19973954 147 18122624959475184983
20510252 161 18343021094922496768
20511035 2 17624392204756930534
20588541 1 18335704991753424843
20645477 70 18341044126087730367
21501502 16 18266741272779692488
2334 1 18122344850245287941
23366157 5 17898016733329068450
23402539 116 18199178658623122734
23402655 69 18341321233150746605
23419403 2 15955464434199413809
23463225 33 18407758157363390552
23552423 10 18192153702507617278
23558518 356 18117002078501561880
23559900 14 18123740964241913202
2748010 2 18194402427103346693
34934 24 18411693284368981527
43471831 8 18408319965246271714
528886 8 18339356478195472546
57177213 63 18335428928408958070
589210 1 18122626041754157064
7364860 26 18197214742078112334
74978 22 17834114139086127180
81228 2 18116442440369079713

> <PUBCHEM_SHAPE_MULTIPOLES>
295.59
5.35
3.19
0.63
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.641

> <PUBCHEM_SHAPE_VOLUME>
163.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046114: 1,3,5,7-tetrachloronaphthalene

Structure for CHEM046114: 1,3,5,7-tetrachloronaphthalene