T3DB: Showing structure for T3D2279: 3,4,6,7-Tetrachlorodibenzofuran

42137
  -OEChem-10171907143D

21 23  0     0  0  0  0  0  0999 V2000
    2.7779   -2.5105   -0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7774   -2.5106   -0.0009 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0878   -0.2287   -0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879   -0.2287    0.0007 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2023    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128    0.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128    0.9438   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -0.3937    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961   -0.3938    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186    1.9279   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7187    1.9278   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   -0.8274    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4208   -0.8275    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599    1.5220    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0601    1.5220   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023    0.1680    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4023    0.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4688    2.9847   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688    2.9845   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8323    2.2884    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325    2.2884   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  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
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  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>
42137

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 0.18
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>
0000A49900000001

> <PUBCHEM_MMFF94_ENERGY>
33.5252

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410570690912041792
10616163 171 18412265072700875575
10967382 1 18410855460159842791
11132069 177 18411131476222778801
11471102 20 18410853287038435316
12251169 10 18411419505308799589
13140716 1 18267584795771973785
13288520 33 18412547600070635100
13380535 76 18410856559640016935
14144814 61 18410855425768540512
15196674 1 18338516318136073893
15442244 35 18267304222907200130
15536298 74 18342457036919876944
16945 1 18410575088958202116
17802600 8 18410852165888668005
17804303 29 18412266137936875028
17834074 16 18410577287981490150
1813 80 17240769420103921494
18186145 218 17822280340254804191
18522853 276 18413669110663546888
200 152 18060134345081010629
20510252 161 18272089332193195593
20645477 70 18412825754911395854
21267235 1 18410864256221326915
21501502 16 18410293626871564164
221490 88 18336834215970157954
2334 1 18194402427293244263
23402539 116 18343576352984714053
23402655 69 18340761551472596413
23463225 33 18410292471757515636
23557571 272 18131358479287981060
23559900 14 18339918320247992960
2748010 2 17689438604070781952
2871803 45 18264763427655858455
3312278 4 18412547617213509586
335352 9 18410855460149267733
34934 24 18410849966865250059
350125 39 18410295813047399760
3545911 37 18410856559639796086
4214541 1 18410855438753766465
474 4 17313956358412471108
5104073 3 18339360880668781544
58051976 100 18411701014729930839
58051976 378 18413670214390962358
69090 78 18412542120114371439
7364860 26 18413670193195505554
8809292 202 18261677068388467363
9709674 26 18412267215915852095
9981440 41 17324366697729303304

> <PUBCHEM_SHAPE_MULTIPOLES>
351.46
8.6
2.41
0.62
0
0.79
0
1.17
0
0
0
0
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
754.066

> <PUBCHEM_SHAPE_VOLUME>
199.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D2279: 3,4,6,7-Tetrachlorodibenzofuran

Structure for T3D2279: 3,4,6,7-Tetrachlorodibenzofuran