T3DB: Showing structure for T3D2194: 1,3,4,6,7-Pentachlorodibenzofuran

55116
  -OEChem-10171907123D

21 23  0     0  0  0  0  0  0999 V2000
   -1.3674    3.3127    0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739   -2.8353    0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9751   -2.5697   -0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9907   -0.6669    0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1734   -0.1801    0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1379   -1.3958    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6767    0.7138   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473    0.7820   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956   -0.6406   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    1.6486   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    1.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980   -1.1371   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5379   -0.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0489    1.1792   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260   -0.1899   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0641    1.4717    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4708    0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    2.8609    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666    1.8982   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7992    2.2740    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  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
 11 15  2  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55116

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.14
11 0.18
12 -0.15
13 0.18
14 0.18
15 -0.15
16 0.18
17 -0.15
18 0.18
19 0.15
2 -0.18
20 0.15
21 0.15
3 -0.18
4 -0.18
5 -0.18
6 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000D74C00000001

> <PUBCHEM_MMFF94_ENERGY>
36.9236

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411696560975555520
10616163 171 18411983593603270918
10967382 1 18410574010968747175
11132069 177 18339636849360280945
11471102 20 18410571829135923420
12251169 10 18411983563358534507
12403259 226 18339919320738112864
12553582 1 18339069475648677235
13140716 1 18267304416038303856
138480 1 15240320910322638757
13862211 1 18411133675789437591
14178342 30 18337657634531659202
14790565 3 17836091065536860009
15042514 8 18338238266538929291
15196674 1 18338797805971273701
15375462 6 18411138064802623220
15442244 35 18194119621045593938
15536298 74 18342457058431610712
16945 1 18410575063188300901
17492 89 18338516318200150547
17802600 8 18412259545288650280
17804303 29 18412829075189978292
1813 80 17313108510524831366
19591789 44 18049726217556986203
200 152 18131911572148695309
20510252 161 18270680857618549481
20645477 70 18412825767849175182
21029758 11 18341325678500244573
21267235 1 18410301323490096235
21501502 16 18339364054517763032
221490 88 18264495172651613034
2334 1 18122344850282211215
23402539 116 18272081708794692885
23463225 33 18410293609723369564
23557571 272 18201728335841023828
23558518 356 18190752929210298633
23559900 14 18339635750144292584
238 59 16237552805508299381
2748010 2 18196085766631456605
335352 9 18410856563971693567
34934 24 18339073899623234671
350125 39 18411140199322806673
3545911 37 18410575097653677246
4214541 1 18410855434395326752
5104073 3 18339360751624447433
58051976 378 18412544310384337758
59755656 215 18409729547547803982
69090 78 18412823599307097007
7364860 26 18413670210438723730
8809292 202 18261958551860225523
9709674 26 18412830157421744158

> <PUBCHEM_SHAPE_MULTIPOLES>
373.91
8.23
3.01
0.62
1.96
0.36
0
-2.24
0
-0.94
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
794.335

> <PUBCHEM_SHAPE_VOLUME>
215.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D2194: 1,3,4,6,7-Pentachlorodibenzofuran

Structure for T3D2194: 1,3,4,6,7-Pentachlorodibenzofuran