T3DB: Showing structure for T3D2025: 3,3',4,5'-Tetrabromobiphenyl

154513
  -OEChem-10171907083D

22 23  0     0  0  0  0  0  0999 V2000
   -3.8207    2.2398    0.8124 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6217    2.9648   -0.4982 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.0957   -2.6043    0.5689 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2652   -0.7320   -0.2223 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -0.2197   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -0.0908   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130    0.8530    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -1.4175   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294   -1.2108    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    1.1536   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019    0.7278    0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776   -1.5428   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175    1.2780   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0184   -1.0866    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3841   -0.4701   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125    0.1577    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838    1.7853    0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6027   -2.2686   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -2.1871    0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375    2.0382   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113   -2.4824   -0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6957    0.2547    0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154513

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 -0.15
11 0.11
12 -0.15
13 0.11
14 0.11
15 0.11
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 -0.15
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 15 rings
6 6 9 10 13 14 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>
00025B9100000001

> <PUBCHEM_MMFF94_ENERGY>
46.2893

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18272362028140604311
10616163 171 18269838768945391886
12107183 9 18051413959373418313
12173636 292 18201152239156019045
12403260 363 18342170034425667013
12916754 54 18335136471369657063
13009979 54 18058737884078427320
13140716 1 18339362967843428281
13167823 11 18411417298017700683
13533116 47 18410008858056156587
13583140 156 17678751025138174697
13760787 5 18412821409174391703
13955234 65 18335982060325662482
14144814 61 18411981355766469419
14289901 80 18339642342570555730
14739800 52 17916854842136289440
15196674 1 18411981330202393945
15342168 16 17679023952597158060
15442244 35 18339079285543638568
15536298 74 18413388748267689750
15669948 3 17916864754477248191
17492 89 18411139138603281411
1813 80 17823422583267076110
18186145 218 17530963566271030186
19422 9 18410856546871140211
200 152 18342449349134217055
20510252 161 18060425698988846217
20645477 70 18334008393603685166
20671657 1 18408609171332491396
21065198 48 18411702071413029353
21267235 1 18411989056632651902
21501502 16 18412825793565640004
221490 88 18334302002116214826
2255824 54 18335139795943785194
23366157 5 18114181952105177108
23402539 116 18130777950734667215
23463225 33 18411980239286150958
23532345 12 18271242712159988434
23557571 272 17131839745929331961
23559900 14 18341323436041935138
23598291 2 18336549321893427028
312423 11 18409457968185987151
335352 9 18195246607220349700
3545911 37 18335139855334498421
4214541 1 18339923723453669905
4409770 3 17178265302147900172
474 4 17969506098587590644
5104073 3 18412263904627455747
53777708 50 18411983580538455747
57096353 35 18197775715897801900
58051976 100 18410015407638280703
603831 33 18128246990066617086
67856867 119 18339352067649148984
7364860 26 18411135862112076254
77779 3 18410013238853901779
7832392 63 18412265012919155088
84936 182 18270118058300557736
9709674 26 18412269427982388463
9981440 41 17903914805726567840

> <PUBCHEM_SHAPE_MULTIPOLES>
353.04
9.88
2.91
0.8
4.52
1.08
-0.04
-0.34
-0.46
-2.93
-0.1
0.13
0.07
-1.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.212

> <PUBCHEM_SHAPE_VOLUME>
211.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D2025: 3,3',4,5'-Tetrabromobiphenyl

Structure for T3D2025: 3,3',4,5'-Tetrabromobiphenyl