ContaminantDB: Showing structure for CHEM046105: 1,2,5,7-tetrachloronaphthalene

114732
  -OEChem-10111914583D

18 19  0     0  0  0  0  0  0999 V2000
    1.9490   -2.5259    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1086    2.9201   -0.0029 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1647   -0.2624   -0.0030 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4845   -2.2466   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1193   -0.4750    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2235    0.8981    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4742   -0.8448    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028   -1.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5784    1.2677    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7987    1.8610    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768    0.1255    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437   -1.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5808    0.2974    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    1.4758    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -2.5030   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5894    2.9273    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6285    0.5917   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9076    2.2456    0.0011 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  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  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
  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 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
114732

> <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 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>
0001C02C00000001

> <PUBCHEM_MMFF94_ENERGY>
39.9377

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18261949644614959802
10608611 8 18413103936038443936
10967382 1 17978228262031199079
11132069 177 18410005499549661888
11206711 2 18409451396701460356
11471102 20 18194115442153360191
12032990 46 18265336299073326259
12382932 28 18268706117649893216
12730499 353 17323511896469518405
13140716 1 18194404613268087547
13380535 21 18267030453207300452
13380535 76 18196367027002370309
14178342 30 18337940200182169192
15196674 1 18338799030047489572
15442244 35 18194117413195176378
16945 1 18410573985162111077
193761 8 18338516331163387591
200 152 18130498743115885175
20201158 50 18409164428461772562
20510252 161 18271525398481253968
20511035 2 18057027030694536620
20645477 70 18193550293287894919
20871998 184 18201719561085454359
21267235 1 18338526338274157167
21501502 16 18336826373275602730
221490 88 17399233548281566003
2334 1 17834114521338235949
23402539 116 18269828864771568479
23419403 2 16031737624648520521
23463225 33 18337109089355196764
23552423 10 18335142011418571974
23559900 14 17982450391985135662
2748010 2 18195248806259435750
2871803 45 18337103574696751895
3312278 4 18340770343033001416
53812653 166 18270396092802378512
54173680 148 18338798905498706296
7364860 26 18125723641378645640
81228 2 18333454235801473961
8809292 202 18187930654465622723

> <PUBCHEM_SHAPE_MULTIPOLES>
295.59
5.48
3
0.63
1.82
0.36
0
-1.65
0
-1.7
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
610.101

> <PUBCHEM_SHAPE_VOLUME>
165.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046105: 1,2,5,7-tetrachloronaphthalene

Structure for CHEM046105: 1,2,5,7-tetrachloronaphthalene