T3DB: Showing structure for T3D2137: 1,2,3,4,6,7-Hexabromodibenzofuran

153906
  -OEChem-10171907463D

21 23  0     0  0  0  0  0  0999 V2000
   -1.4163    3.2829    0.0004 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0109   -3.3369    0.0015 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   -2.5325   -0.0011 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4715    1.9190    0.0004 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8006   -1.4010   -0.0022 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5816    0.2350    0.0004 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -1.4661    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010    0.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100    0.7598   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895   -0.8223    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803   -0.5093    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370    1.3867   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    1.8774   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387   -1.4406    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8532   -0.7495   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9068    0.7936   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522   -0.5956    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506    1.6671   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6827    0.3758   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    2.8966   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027    2.5382   -0.0001 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>
153906

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.11
10 0.14
11 0.14
12 0.11
13 -0.15
14 0.11
15 0.11
16 0.11
17 0.11
18 -0.15
19 0.11
2 -0.11
20 0.15
21 0.15
3 -0.11
4 -0.11
5 -0.11
6 -0.11
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
1 6 hydrophobe
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>
0002593200000001

> <PUBCHEM_MMFF94_ENERGY>
46.3833

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.951

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18269815602856324056
10411042 1 17906172106929589515
10608611 8 18411697703294411976
10616163 171 18339926025456479038
10967382 1 18338517550765275111
1100329 8 17258499942021921843
11578080 2 17058631074970779507
12173636 292 18338514115002760149
12403259 226 18411695452694690577
12553582 1 18339068406117521946
12788726 201 18334289868469126483
13140716 1 18195808694149198952
138480 1 16609416387191562145
13862211 1 18339358690594441639
14178342 30 18337936979199420202
14790565 3 18051982420055587057
15042514 8 18337394936804131483
15196674 1 18410856529596156487
15420108 30 15539550865270020160
15442244 35 18266458715882757826
15536298 74 18341894048507039202
16945 1 18410575067546513254
17492 89 18410573950834794331
17804303 29 18412546522229230356
1813 80 17240204309713313646
19591789 44 17905610999458187030
200 152 18059853986621593685
20510252 161 18342458110577409217
21029758 11 18341326808060669749
21267235 1 18337962284534960459
21279426 13 18266741281543869663
21421861 104 17823689768908471562
21501502 16 18411419501008551052
221490 88 18409173194590211610
2334 1 18122344845971426159
23402539 116 18343295994446240773
23557571 272 18272378597876343820
23558518 356 18262810540227590241
23559900 14 18342173324486829130
238 59 16454567830692952557
2748010 2 18196650919850307805
335352 9 18266741268632490047
34934 24 18410851045450596090
350125 39 18338519608176422961
3545911 37 18411419492714255912
4214541 1 18410855464423168064
5104073 3 18410855430100373395
559249 180 18335977593438608274
59755656 215 18410011052694774222
69090 78 18411133615432743293
7364860 26 18413388739862611834
8809292 202 18262520428129916546
9709674 26 18412549816316412622

> <PUBCHEM_SHAPE_MULTIPOLES>
420.8
9.55
3.55
0.66
4.23
0.51
0
0.4
0
-2.04
0
-0.03
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
848.608

> <PUBCHEM_SHAPE_VOLUME>
261.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D2137: 1,2,3,4,6,7-Hexabromodibenzofuran

Structure for T3D2137: 1,2,3,4,6,7-Hexabromodibenzofuran