T3DB: Showing structure for T3D2154: 1,2,3,6,7,8-Hexabromodibenzofuran

176051
  -OEChem-10171907463D

21 23  0     0  0  0  0  0  0999 V2000
   -1.6379    3.0150    0.0030 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.0229   -3.0000    0.0023 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0060    2.7547   -0.0001 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7473    1.7481    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -0.4096    0.0021 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1397   -1.6153    0.0038 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1108   -1.8068   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5972    0.4017   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208    0.2539   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171   -0.8888   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633   -1.1162   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955    1.4848   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9232    1.1283   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4795   -1.1828   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359   -1.6850   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717    1.2202   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153    0.5856   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -0.0910   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153   -0.7968   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    2.5095   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617   -2.7622   -0.0006 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 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  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  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
176051

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.11
10 0.14
11 0.14
12 -0.15
13 0.11
14 0.11
15 -0.15
16 0.11
17 0.11
18 0.11
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 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>
0002AFB300000001

> <PUBCHEM_MMFF94_ENERGY>
46.3236

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.951

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18409730677134960069
10608611 8 18410571786175980180
10616163 171 18412546509059524487
10967382 1 18338799042911285958
1100329 8 17619348706455683048
11578080 2 16879897557357713518
12107183 9 17907863899005131243
12236239 1 17967533459121439194
12403259 226 18338513045445159196
12403260 363 18410005533746032256
13140716 1 18338242561890762747
14223421 5 18410011018139674892
14790565 3 18049169065915559244
15196674 1 18410575110580887561
15375462 6 18410575123323059366
15442244 35 18194682570930475946
15536298 74 18341613754535461236
16945 1 18338517439122538150
17492 89 18410855426022527515
19591789 44 18195809785039386218
200 152 18131067147303115275
20510252 161 18413109485104503161
20645477 56 18187644661610415581
20645477 70 18272375282436099438
21267235 1 18410582807051609647
21421861 104 17751633252743941026
21501502 16 18412263913243717715
221490 88 18409454660882113586
2334 1 18338800121370083405
23366157 5 18114183012888389082
23402539 116 18413101758447554221
23557571 272 18343310279259566855
23558518 356 18263653857277699457
23559900 14 18341326678726432210
238 59 16238114655934255669
2748010 2 18411139177425960679
335352 9 18194683661936455071
34934 24 18412258403070053070
350125 39 18410013217432235084
3545911 37 18410856521053837589
4214541 1 18410575067710212449
4409770 3 16816852501445423084
474 4 17604433045372603932
5104073 3 18409449202041757353
58051976 100 18410857620507300452
58051976 378 18341892952931611412
59755656 215 18338237059747486764
7364860 26 18412545401580298254
77779 3 18410857659520721451
9709674 26 18410016519908852698
9981440 41 18192427696210396800

> <PUBCHEM_SHAPE_MULTIPOLES>
420.8
10.29
3.36
0.66
1.57
0.7
0
-0.2
-0.01
-0.9
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
848.073

> <PUBCHEM_SHAPE_VOLUME>
261.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D2154: 1,2,3,6,7,8-Hexabromodibenzofuran

Structure for T3D2154: 1,2,3,6,7,8-Hexabromodibenzofuran