T3DB: Showing structure for T3D2138: 1,2,3,4,6,7-Hexachlorodibenzofuran

54337
  -OEChem-10171906173D

21 23  0     0  0  0  0  0  0999 V2000
   -1.3560    3.0813    0.0032 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0658   -3.1511    0.0016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4227   -2.3973   -0.0015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052    1.8503   -0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594   -1.2801    0.0022 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4028    0.1759   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4933   -1.4765    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029    0.5537   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096    0.7463   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   -0.8234   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701   -0.5272    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6325    1.3927   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7733    1.8572   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560   -1.4321   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411   -0.7779    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068    0.8095   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0629   -0.5785   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571    1.6363    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6792    0.3409    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4079    2.8781   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192    2.4999    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 18  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54337

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.14
11 0.14
12 0.18
13 -0.15
14 0.18
15 0.18
16 0.18
17 0.18
18 -0.15
19 0.18
2 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.18
5 -0.18
6 -0.18
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 7 acceptor
5 7 8 9 10 11 rings
6 8 10 12 14 16 17 rings
6 9 11 13 15 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0000D44100000001

> <PUBCHEM_MMFF94_ENERGY>
41.8161

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18269534119279161786
10411042 1 17906172102682101507
10608611 8 18411697707589372784
10616163 171 18339926016829562726
10967382 1 18338517546465020071
1100329 8 17186723814370795937
11132069 177 18412260631762375992
11578080 2 17058632178814271867
12173636 292 18338514115029140405
12236239 1 17894630353679673176
12403259 226 18411413977702162144
12500047 106 18411414016335333541
12553582 1 18339069501344718938
13140716 1 18267306623688430304
138480 1 16681192514842655563
14178342 30 18337936979172974986
14790565 3 18052263895074541225
15042514 8 18337394932567205955
15196674 1 18410573955097242567
15442244 35 18338234839238981386
15536298 74 18341894057038873570
16945 1 18410575058919655398
17492 89 18410573955124519363
17804303 29 18412546517918406332
1813 80 17168145611874097854
18186145 218 17967529039040974479
19591789 44 17905610999526791262
200 152 18060135461603585597
20510252 161 18342739581227497577
21029758 11 18341607179225517069
21267235 1 18337962280224194891
21421861 104 17823689764592398770
21501502 16 18411419505308799604
221490 88 18409174298502308226
2334 1 18194402427124458695
23402539 116 18343577469465155967
23463225 33 18409730668481280068
23557571 272 18272378593602443052
23558518 356 18262810540280383217
23559900 14 18342173324534301898
238 59 16382227662161411453
2748010 2 18268146650561514325
335352 9 18266740169010021015
34934 24 18410569570436923202
350125 39 18410577270912650681
3545911 37 18411419492693143904
4214541 1 18410575084668379652
474 4 17169276038613621620
5104073 3 18410855430079254915
59755656 215 18410011048331274166
69090 78 18411133611116676997
7364860 26 18413670219123649354
7832392 63 18411134757852014908
8809292 202 18262238948858212626
9709674 26 18412549812026713598

> <PUBCHEM_SHAPE_MULTIPOLES>
396.36
8.83
3.13
0.62
3.39
0.35
0
0.47
0
-1.59
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
834.281

> <PUBCHEM_SHAPE_VOLUME>
230.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D2138: 1,2,3,4,6,7-Hexachlorodibenzofuran

Structure for T3D2138: 1,2,3,4,6,7-Hexachlorodibenzofuran