T3DB: Showing structure for T3D2208: 1,3,7,9-Tetrachlorodibenzofuran

47427
  -OEChem-10171906223D

21 23  0     0  0  0  0  0  0999 V2000
    1.4801    2.8944    0.0009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800    2.8943   -0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0648   -1.0019   -0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0647   -1.0018   -0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9149    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    0.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -1.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961   -1.1063    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187    1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186    1.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -1.5400   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -1.5400    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600    0.8094    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600    0.8095   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -0.5447   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023   -0.5447    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -2.5962   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6661   -2.5962    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546    1.5548    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547    1.5550   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47427

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.18
11 0.18
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.18
17 0.18
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.18
5 -0.28
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000B94300000001

> <PUBCHEM_MMFF94_ENERGY>
47.0503

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 17910401588991051241
10608611 8 18410852165888557568
10967382 1 18266740366626235813
11132069 177 18413101770978930706
11471102 20 18410290354143511935
11680986 33 18191309492357329905
11806522 49 18408603656077713494
12032990 46 18410577283686503363
12403259 226 18410849966865399457
13140716 1 18266178520405654355
13221675 6 18410573985156953250
13288520 33 18411983541941967302
138480 1 14880032922779050085
13862211 1 18410851062087497095
14115302 16 17749962153445453662
14144814 61 18410855434485049674
15196674 1 18410573985151730469
15442244 35 18193555571580681298
15536298 74 18342738563367642912
16945 1 18410575084663163366
17802600 8 18410852161593297952
17804303 29 18411421700316747188
18522853 276 18412543210793309202
200 152 18202559584011795679
20510252 161 18270962345226792073
20559304 39 18409730690119718260
21029758 11 18412822482288500456
21267235 1 18410864260516580034
21501502 16 18410297981989670233
221490 88 18263932213902658762
2297311 6 18342469101672987270
2334 1 17978229692255341125
23402539 116 18271800225106916743
23463225 33 18409730685508096980
23557571 272 18201165339069911950
23559900 14 18339355374526001520
2748010 2 18050288368625144596
3286 77 18335419084159435964
335352 9 18338517443739486621
350125 39 18410578378940502889
5104073 3 18411419509593322297
69090 78 18272366498985463679
7364860 26 18269273628874764168
8809292 202 18260552259329633859
9709674 26 18265616665658558098
9981440 41 17400637620266522176

> <PUBCHEM_SHAPE_MULTIPOLES>
351.46
7.86
2.68
0.62
0
2.08
0
-3.46
0
0
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
756.227

> <PUBCHEM_SHAPE_VOLUME>
199.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D2208: 1,3,7,9-Tetrachlorodibenzofuran

Structure for T3D2208: 1,3,7,9-Tetrachlorodibenzofuran