ContaminantDB: Showing structure for CHEM046100: 1,3,6-trichloronaphthalene

180528
  -OEChem-10111914583D

18 19  0     0  0  0  0  0  0999 V2000
   -1.5775    2.9677    0.0020 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6226   -1.9743    0.0019 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1754   -1.0973    0.0028 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0236    0.7136   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813   -0.6928   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705    1.2595   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594   -1.5119   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1643    1.5327   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4753   -1.2388   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926    0.4305   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -0.9525   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5976   -0.4098   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4424    0.9732   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8465   -2.5950   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054   -2.3199   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981    2.6173   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3922    0.8609    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3082    1.6304   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 13  2  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
180528

> <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
6 0.18
7 -0.15
8 -0.15
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>
0002C13000000001

> <PUBCHEM_MMFF94_ENERGY>
33.7638

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341607088772838584
10967382 1 18050286165338420833
11206711 2 18409168787842762596
11471102 20 18265890444560016767
11769659 78 18409726287609460778
12032990 46 18337393858762149779
13140716 1 18411705400181547545
13380535 76 18124309398604671525
16945 1 18338517434801164613
17804303 29 18342179947141640306
193761 8 18050567344247523495
19973954 147 18410575080521306820
200 152 18060127769834344319
20510252 161 18343018891472106376
20871998 184 18202001010281935159
21267235 1 18410583915195551919
21501502 16 18410300215583712708
21501925 9 18338506543175734210
221490 88 17543349810173092395
2334 1 18266459987082275085
23402539 116 18271798051679593023
23463225 33 18338238274838265287
23552423 10 18260831535382867228
23559900 14 17983013346333666614
241688 4 18410011074158892353
2748010 2 18339353184145428029
528886 8 18122619453485653032
54173680 148 18338517417779525050
7364860 26 18197780110245775400
81228 2 18335989700872249033
8809292 202 18333454256822870211

> <PUBCHEM_SHAPE_MULTIPOLES>
273.14
5.57
2.59
0.63
2.57
1.41
0
-3.01
0
-1.83
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
570.116

> <PUBCHEM_SHAPE_VOLUME>
150

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046100: 1,3,6-trichloronaphthalene

Structure for CHEM046100: 1,3,6-trichloronaphthalene