T3DB: Showing structure for T3D2306: 4-Bromo-2,3,7,8-tetrachlorodibenzofuran

153880
  -OEChem-10201908173D

21 23  0     0  0  0  0  0  0999 V2000
   -2.8438   -2.9256    0.0006 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9244    2.6280    0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9650   -0.3769   -0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5681    2.0340    0.0003 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1438   -1.1374    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -1.6370    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5200    0.5528   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023    0.4554   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9937   -0.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -0.9051   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    1.6032   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9730    1.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3450   -1.0977    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852   -1.4283   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8222    1.2900   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562   -0.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835    0.8719    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5325   -0.5023   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1153    2.6349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768    2.4372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548   -2.4994   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  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  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
153880

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.11
10 0.14
11 -0.15
12 -0.15
13 0.11
14 -0.15
15 0.18
16 0.18
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 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
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>
0002591800000001

> <PUBCHEM_MMFF94_ENERGY>
37.1698

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.573

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411416211185304880
10616163 171 18411982476764184823
10967382 1 18410856546902827587
11132069 177 18409725200850677841
11405975 8 18409446969048984122
11471102 20 18411416232902409764
12107183 9 17903913366585079698
12173636 292 18411134753520098815
12390115 104 18200330826919745457
12403259 226 18269832180396461745
12500047 106 18338793421036543789
12507560 40 18412261744475371144
13140716 1 18410286991674534904
13675066 3 18131625691089556962
14790565 3 18053390903278203153
14866123 147 16760581678232403218
15042514 8 18337676438046875363
15196674 1 18410573972377663332
15442244 35 18337952273266815474
15536298 74 18413108377261143452
16945 1 18338517426343287207
17492 89 18410012182414182210
17804303 29 18411420579319746428
18186145 218 18040992934547633862
200 152 17988920054854725687
20510252 161 18342180019749889881
20645477 56 18335705979680389989
20645477 70 18343866602379390750
21065198 57 18410855447681083872
21267235 1 18410301293393767602
21501502 16 18409447003181972722
221490 88 18337960094597550762
23402539 116 18342449344986891087
23402655 69 18342453712203980300
23557571 272 18273221884571531596
23558518 356 18187933935952310626
23559900 14 18271524179238016622
245318 6 16521326260127922148
2748010 2 18411982485332292855
335352 9 18266740186543331060
34934 24 18337103562107119027
350125 39 18410577292303006625
3545911 37 18410576218909218844
4214541 1 18410856533933477696
474 4 17603873368252840452
5104073 3 18410011031161779664
559249 180 18263921042977694858
69090 78 18412542107129379175
77779 3 18410576197455292948
8809292 202 18334860549480224851
9709674 26 18342462508323590718
9981440 41 17469325198407196936

> <PUBCHEM_SHAPE_MULTIPOLES>
377.98
9.82
2.74
0.63
4.08
0.13
0
-1.15
0
-1.74
0
-0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
795.386

> <PUBCHEM_SHAPE_VOLUME>
224.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D2306: 4-Bromo-2,3,7,8-tetrachlorodibenzofuran

Structure for T3D2306: 4-Bromo-2,3,7,8-tetrachlorodibenzofuran