T3DB: Showing structure for T3D1994: 3,4',5-Tribromobiphenyl

155722
  -OEChem-10171907063D

22 23  0     0  0  0  0  0  0999 V2000
   -3.6190   -2.8312   -0.2844 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6201    2.8306    0.2836 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5445    0.0005   -0.0019 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820    0.0000    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648   -0.0002    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799    1.2019    0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -1.2019   -0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    1.1010   -0.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628   -1.1012    0.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747   -1.2020   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748    1.2020    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564    1.1011   -0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577   -1.1010    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723    0.0001   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    0.0003   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645    2.1506    0.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641   -2.1506   -0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0623    1.9669   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641   -1.9673    0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    1.9639   -0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4870   -1.9637    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601    0.0000   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 20  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155722

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 0.11
11 0.11
12 -0.15
13 -0.15
14 -0.15
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
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
6 4 6 7 10 11 14 rings
6 5 8 9 12 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>
0002604A00000001

> <PUBCHEM_MMFF94_ENERGY>
42.9755

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18261105262275616338
10608611 8 18413666920035196488
10616163 171 18411982476816899871
10912923 1 18040432205472060872
11806522 49 18262797488317901718
12107183 9 17903913358037434042
12236239 1 18186238428786904850
12251169 10 18335986389241421533
12390115 104 17986126119138076089
12500047 106 18341607066897004001
12553582 1 18052812835002723103
13288520 33 18341615940542069694
13675066 3 17988922284554708030
13760787 19 18335421231753788538
14144814 61 18335701619987670288
14178342 30 18337091407133361522
14508225 48 18268414906420419605
14576447 43 18261949764811032646
14965852 173 18410291410826662539
15042514 8 18339367469803039259
15196674 1 18409167710444170370
15442244 35 18263923237637047538
15669948 3 18341607122921469895
16945 1 18413107260495696003
1741750 31 18271811147092822721
17834072 33 18335423512893067364
17862501 102 18261948639608326330
19026448 4 17775566438377928970
19422 9 18335140912097030142
200 152 18262794185039833647
20281475 54 18260821584334331378
20510252 161 18201160958198235769
20645477 56 18341052917606073681
21267235 1 18336273421826834850
21426921 1 18412544327563920855
21501502 16 18335421270176301063
21524375 3 18190745220250638337
2306618 200 18130797763054839465
23402539 116 18337666511606898934
23402655 69 18334294232451460196
23557571 272 18131635573202740908
23559900 14 18341321301158417376
23598291 2 18187373167889560492
3091708 16 8913736944666266785
3312278 4 18413389825840316067
34934 24 18188768332070476816
3545911 37 18340770355701709824
4214541 1 18411138021979739052
474 4 17531817968879962268
4990 188 18271817804761259854
5104073 3 18408038490395831048
57096353 35 18189620621075081294
573450 72 18335410254054731130
58051976 100 18410292518880745967
633830 44 17313679174144414258
6992083 37 18187370896005107805
77188 2 17979916339741569405
77779 3 18411702084651306998
7832392 63 18337391547985264044
9709674 26 18343305833763161487

> <PUBCHEM_SHAPE_MULTIPOLES>
326.52
9.41
2.62
0.72
8.66
0
0
0
0.01
-4.72
0
0.1
0
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.361

> <PUBCHEM_SHAPE_VOLUME>
192.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D1994: 3,4',5-Tribromobiphenyl

Structure for T3D1994: 3,4',5-Tribromobiphenyl