T3DB: Showing structure for T3D2258: 2,7-Dibromodibenzofuran

47643
  -OEChem-10171907143D

21 23  0     0  0  0  0  0  0999 V2000
   -4.7885    1.5582   -0.0002 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2461   -0.0306   -0.0006 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -1.7206    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855    0.5116    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220    0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766   -0.7479    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877   -1.0966    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221    1.6431    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533   -0.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -1.7354    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108    1.4556    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313    0.4825   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3641    0.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539   -0.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0074    2.6467    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8749    2.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616   -1.9700   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3138   -2.8155    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4523    2.3344    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3370   -1.3751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 17  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 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47643

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.11
10 -0.15
11 -0.15
12 -0.15
13 0.11
14 0.11
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.11
20 0.15
21 0.15
3 -0.28
6 0.14
7 0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 hydrophobe
1 3 acceptor
5 3 4 5 6 7 rings
6 4 6 8 10 12 14 rings
6 5 7 9 11 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000BA1B00000001

> <PUBCHEM_MMFF94_ENERGY>
29.2147

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.647

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411129260046138098
10608611 8 18339640143679519449
10967382 1 18338797805987071973
11132069 177 18411979165370123728
11401426 45 18343579642502355536
11471102 20 18339921519882285029
12251169 10 18408040706071427721
12500047 106 18412258445834745891
13140716 1 18409448123915307697
13380535 76 18412263917713005199
13675066 3 18201435926204326298
13922767 16 18342173371288442296
14144814 61 18410009952897952386
14325111 11 18410855507404567489
14897335 6 18412261718805514829
14911166 2 18413109433401183260
15196674 1 18410855503252141924
15219456 202 18342463629462743295
15442244 35 18267021657056386034
15536298 74 18270680982499570416
15775835 57 18334016081520837201
16945 1 18338516344058955911
17802600 8 18411132571444642404
17804303 29 18411140268374183444
18186145 218 18408317783012241885
18522853 276 18342457045457174640
200 152 17775280577822923335
20645477 56 18335420141085504333
20645477 70 18129944459958321391
21267235 1 18338243755264300019
21501502 16 18337670931112110239
23402539 116 18201712955373174404
23402655 69 18271801281621437677
23463225 33 18407758144842453038
23559900 14 18272651247438949032
25 1 18337387150086114751
2748010 2 18339081608841331927
293599 30 18410857620533894845
335352 9 18410573951013415188
34934 24 18411131407651014410
3545911 37 18412546492137910145
4214541 1 18410856572545868417
474 4 16879638317743406580
5104073 3 18409448132658262656
528886 8 18411414012066746674
53812653 166 18412260627477724352
633830 44 17676487289166904304
6430166 295 18409446972980207501
69090 78 18413102858112110695
7364860 26 18268430127062167334
8809292 202 18189057649673430874
9709674 26 18340492256580278742
9981440 41 17181373028656666536

> <PUBCHEM_SHAPE_MULTIPOLES>
314.71
8.92
1.83
0.63
2.01
0.09
0
-2.48
0
-0.89
0
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
679.433

> <PUBCHEM_SHAPE_VOLUME>
181.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D2258: 2,7-Dibromodibenzofuran

Structure for T3D2258: 2,7-Dibromodibenzofuran