T3DB: Showing structure for T3D1921: 2,3,4,5-Tetrabromobiphenyl

189285
  -OEChem-10171908123D

22 23  0     0  0  0  0  0  0999 V2000
   -0.3626   -2.7283   -0.0017 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9961   -2.6960   -0.0008 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7633    3.0965   -0.0018 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6014    0.2432    0.0029 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1124    0.1194   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    0.1610    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6142   -1.0747   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664    1.3407    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    0.1816   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559    0.1800    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089   -1.0472   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    1.3683    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6824    0.1743   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504    0.2213   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503    0.2196    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474    0.2403    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    2.2723    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7283    0.1670   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280    0.1642    2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934    0.2371   -2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1933    0.2342    2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4330    0.2710    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
189285

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 -0.15
11 0.11
12 0.11
13 0.11
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.11
20 0.15
21 0.15
22 0.15
3 -0.11
4 -0.11
7 0.11
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
6 5 7 8 11 12 13 rings
6 6 9 10 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0002E36500000001

> <PUBCHEM_MMFF94_ENERGY>
53.4539

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410855443518128230
11471102 20 18410011027009054412
11725454 13 16881837254819628645
12236239 1 17775847904564374889
12390115 104 17763198225219671744
12553582 1 18196657302631178398
13134695 92 18336540504678983484
13140716 1 18266456701817461352
13583140 156 16662304382172187120
13862211 1 18410851019965882242
14251717 144 18411696552206188455
14790565 3 18338251422425099300
14911166 2 18411422821698837636
15219456 202 18040716931280130423
15309172 13 18409171030090016803
15342168 16 18264215888319642245
16945 1 18410856568736184804
1813 80 17914347775093648686
18175812 5 17749111118797633653
18186145 218 18342739628203034341
19049666 15 17750507374032066949
19422 9 17917427610289522415
200 152 18272362058526882013
20279233 1 17749392550845796371
204376 136 18265334087180947584
20645477 70 18336538305466291583
20671657 1 18412269462536610558
20739085 24 18123772871495647272
21041028 32 18124885555540356096
21501502 16 18122343746902955534
21524375 3 18201156675704391116
21639500 275 18411410735112344221
2255824 54 18342178856072436094
22854114 111 18411420647802151592
2334 1 17906171003623264396
23402539 116 17917709093592481788
23557571 272 17095523989766907397
23559900 14 18199755894619225012
23598291 2 17844810287033158159
25 1 18409446998686480516
2748010 2 18121786303271674532
350125 39 18049449441643424770
474 4 18270396225835822224
6049 1 17822296747404648925
633830 44 18129959952031854317
7364860 26 18412263930834991534
77492 1 17703789210993694177
81228 2 17468754542669958098
8272917 22 18341619153377820295
84936 182 18059007405681871864
9981440 41 16479623978407828520

> <PUBCHEM_SHAPE_MULTIPOLES>
353.04
7.78
2.84
0.99
2.36
0.54
0
-1.5
0
-3.53
0
0.98
-0.07
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.757

> <PUBCHEM_SHAPE_VOLUME>
210.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D1921: 2,3,4,5-Tetrabromobiphenyl

Structure for T3D1921: 2,3,4,5-Tetrabromobiphenyl