ContaminantDB: Showing structure for CHEM046143: 1,2,3,5,7,8-hexachloronaphthalene

108145
  -OEChem-10111915003D

18 19  0     0  0  0  0  0  0999 V2000
   -1.0703   -2.9444   -0.0011 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8231   -2.7264    0.0013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2434    3.5047    0.0013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7291   -1.5059    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8592    1.6411    0.0004 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2373   -0.8498    0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   -0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    0.9938   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836   -1.1926    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    1.5887   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.7688   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2394   -0.5848    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418    0.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -0.2270   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    1.1609   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3029    2.6703   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4092    1.7752   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
108145

> <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 0.18
14 0.18
15 0.18
16 -0.15
17 0.15
18 0.15
2 -0.18
3 -0.18
4 -0.18
5 -0.18
6 -0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 7 8 11 12 15 16 rings
6 7 8 9 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0001A67100000001

> <PUBCHEM_MMFF94_ENERGY>
61.1611

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18337951306899323173
10967382 1 18266459802097975015
11132069 177 18411132498725480688
11471102 20 18338230574215059287
12382932 28 18339638936946417466
13140716 1 18049443943779740355
13380535 76 18339922623588880639
14178342 30 18340189869322875464
14648413 74 18337110180250854192
14790565 3 18266756692177515596
15196674 1 18410575089285119812
15442244 35 18411136978059833192
15536298 74 18342738563336137312
16945 1 18338517555065497671
17804303 29 18412266138210934772
193761 8 18194682802637137764
19591789 44 18410296946950245523
200 152 18059565910855149303
20510252 161 18272091651391029017
20511035 2 18058160794829182812
20588541 1 18339081476019112052
20645477 70 18192140710790833103
21267235 1 18410583893731193487
21501502 16 18337956795693356781
221490 88 18264212568008676819
2334 1 18194968662727958892
23366157 5 17970062456061624468
23402539 116 18270672083079439462
23419403 2 16254954011261961112
23463225 33 18336263449255366082
23558518 356 18189336938812078355
23559900 14 18341324604167518568
25 1 18118395151629452661
2748010 2 18267021652555768326
335352 9 18338516339584491581
34934 24 18338229345748982402
350125 39 18265619955830132737
43471831 8 17544752791119914000
5104073 3 18411136948063725784
528886 8 18339356357867621600
53812653 166 18341327799580800440
589210 1 18194401323302039369
7364860 26 18196935685141635040
74978 22 18338516446979947980
7832392 63 18340485569474064481
8809292 202 18261114139831066578
9709674 26 18339081626158740887

> <PUBCHEM_SHAPE_MULTIPOLES>
340.49
5.91
3.58
0.63
0.9
0.55
0
-0.63
0
-0.4
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
690.771

> <PUBCHEM_SHAPE_VOLUME>
193.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM046143: 1,2,3,5,7,8-hexachloronaphthalene

Structure for CHEM046143: 1,2,3,5,7,8-hexachloronaphthalene