ContaminantDB: Showing structure for CHEM046098: 1,3,5-trichloronaphthalene

182672
  -OEChem-10111914583D

18 19  0     0  0  0  0  0  0999 V2000
   -1.5891    3.0144    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -2.6727   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164   -2.0466    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -0.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525    0.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6862   -1.4165   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738    1.3294   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260   -0.9884    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386    1.7575    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9974   -0.9399   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407    0.4304   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7931   -0.0895    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498    1.2808    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351   -2.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035    2.8357    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2656    0.7961   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223   -0.4401    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811    1.9799    0.0002 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 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
182672

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.18
3 -0.18
6 -0.15
7 0.18
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 4 5 6 7 10 11 rings
6 4 5 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
0002C99000000001

> <PUBCHEM_MMFF94_ENERGY>
36.6722

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18050286165333269510
11471102 20 18194395830566667975
12032990 46 18266184022432820483
13140716 1 18194682807032228368
13380535 21 18267034876944688940
14251717 144 17979350090715759847
15442244 35 18194682570682627571
16945 1 18410573976677710500
17990270 104 18410292476131831586
193761 8 18338517426200654533
19973954 147 18410575041813639252
20201158 50 18262797509439511771
20510252 161 18271245040312240704
20511035 2 18057025918472073756
20588541 1 18046346598207519203
20645476 183 17467665626800315630
20645477 70 18339073908561874903
21501502 16 18410013191445731218
2334 1 17834113426274588736
23402539 116 18055626467608152382
23419403 2 16103233359501758952
23463225 33 18264768933613605499
23552423 10 18335144184840939238
23559900 14 17765997200088956062
241688 4 18410012177923321881
2748010 2 18194965136686344588
528886 8 18051408762526319226
54173680 148 18194683661678219194
57177213 63 18262247706591603460
589210 1 18338237055051624982
7364860 26 18342737391047448810
81228 2 18333733494490715809

> <PUBCHEM_SHAPE_MULTIPOLES>
273.14
4.36
3.18
0.63
0.39
0.44
0
-1.65
0
0.79
0
0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
570.688

> <PUBCHEM_SHAPE_VOLUME>
151

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046098: 1,3,5-trichloronaphthalene

Structure for CHEM046098: 1,3,5-trichloronaphthalene