T3DB: Showing structure for T3D2172: 1,2,4,6,7,9-Hexachlorodibenzofuran

53291
  -OEChem-10171907103D

21 23  0     0  0  0  0  0  0999 V2000
    0.9206    3.2860    0.0015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9599    2.7750   -0.0015 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2201   -2.5274   -0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -3.4696    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235    1.3206    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1051    0.1150   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2594   -1.7150    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5935    0.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    0.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006   -0.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591   -1.1065    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157    1.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9707    1.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799   -0.9304   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898   -1.7610    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067    1.4938    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226    0.4441   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3762    0.2185   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3275   -0.9488    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4612    2.3652    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3103   -1.4185    0.0002 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 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  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 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53291

> <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 0.18
14 0.18
15 0.18
16 -0.15
17 0.18
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 -0.18
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 18 rings
6 9 11 13 15 17 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>
0000D02B00000001

> <PUBCHEM_MMFF94_ENERGY>
53.4044

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.499

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17906172106802956482
10608611 8 18339077206589784073
10616163 171 18339644541789587518
10967382 1 18410575041723981445
1100329 8 18410576218714306553
11132069 177 18410852170273072368
11578080 2 17130409401824515531
116883 192 18126289627894700198
12403259 226 18196368345446560368
12553582 1 18410288142351502906
13140716 1 18267869573773993225
138480 1 15456493705147147200
14178342 30 18267005323432877234
14223421 5 18267020750601885187
14790565 3 18194973941401846249
15042514 8 18337114565871503195
15196674 1 18410856606884442820
15442244 35 18338516318394640770
15536298 74 18342456998391934222
16945 1 18410575123328340583
17804303 29 18411141367653819628
1813 80 17240769420130295206
19591789 44 18050006584447588471
200 152 17917706924654817135
20510252 161 18198904712650514801
20739085 24 17905638534710488441
21029758 11 18342170034030534769
21267235 1 18338243763859509347
21421861 104 17896591787797410194
21501502 16 18265053711409623812
221490 88 18120660385873895346
2334 1 17906453586221612933
23366157 5 17825663628298061500
23402539 116 18343293760762767893
23463225 33 18409729539073530324
23557571 272 18200602495868440655
23559900 14 18342453768761280584
2748010 2 18122346770312122613
3084891 72 17906728107493147651
335352 9 18410573972335394301
34934 24 18410851053929812866
350125 39 18265902547651028881
3545911 37 18411139125543474660
5104073 3 18339359785525935112
59755656 215 18339082588727112302
69090 78 18411696561244295055
7364860 26 18196653119185163496
74978 22 18410574019759239279
7832392 63 18411697716147295052
8809292 202 18262238935878254754
9709674 26 18413111679527096038
9981440 41 17326611908862599248

> <PUBCHEM_SHAPE_MULTIPOLES>
396.36
7.71
3.62
0.62
2.05
0.37
0
0.15
0
-1.16
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
836.089

> <PUBCHEM_SHAPE_VOLUME>
228.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D2172: 1,2,4,6,7,9-Hexachlorodibenzofuran

Structure for T3D2172: 1,2,4,6,7,9-Hexachlorodibenzofuran