T3DB: Showing structure for T3D1986: 2,2',3,4,4',5'-Hexabromobiphenyl

119124
  -OEChem-10171907063D

22 23  0     0  0  0  0  0  0999 V2000
   -0.7248    0.4880    2.4977 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4468   -2.9529    0.3191 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0656    0.6661    2.0754 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8183    2.6492   -0.5037 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3193    0.1884   -1.0501 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4213   -0.3408    0.1768 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910   -0.0309   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533   -0.1197   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239    0.2320    0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984   -1.3251    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4964    1.0481   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -0.2219   -1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9051    0.3040    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8866    1.0104   -0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887   -1.3627    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205   -0.1501   -1.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534    0.1129   -0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329   -0.1950    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    1.9883   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -0.4282   -2.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -2.3038    0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0252   -0.3022   -2.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119124

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 0.11
11 -0.15
12 -0.15
13 0.11
14 0.11
15 -0.15
16 -0.15
17 0.11
18 0.11
19 0.15
2 -0.11
20 0.15
21 0.15
22 0.15
3 -0.11
4 -0.11
5 -0.11
6 -0.11
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 5 hydrophobe
1 6 hydrophobe
6 7 9 12 13 16 17 rings
6 8 10 11 14 15 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>
0001D15400000002

> <PUBCHEM_MMFF94_ENERGY>
55.2991

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17676206836207722540
11132069 177 15429753973855182501
11582403 64 16231338704794424687
11640471 11 17917164796455167681
11725454 13 17024839741154032453
12119455 92 18040713671199655154
12236239 1 17989202633611670798
12390115 104 17831314057477135116
12403259 415 17458069282618275984
12592029 89 18187633674625324874
13140716 1 18262798609710366226
13583140 156 16878489242055559488
13965767 371 16766519148000886216
14787075 74 18129668641886036491
15219456 202 17676207987132415661
15309172 13 18333455347881498810
15342168 16 18116434928197089844
15375358 24 17385440995307138503
16752209 62 16702012042534913087
16945 1 18336263440259444502
1813 80 17984431733117669822
18186145 218 18411420626717276732
192875 21 18201719565876670608
19862831 5 17988921193052785900
200 152 18340478998252950221
20279233 1 17385726863734757919
204376 136 18335142041641709030
20600515 1 15841546392340487889
20645477 70 18187918418151307959
20871999 31 16271934834951321041
21033648 29 17749096820915322340
21267235 1 16845572041135860815
21756936 100 17914076401911750832
22079108 93 18269286827171744865
23366157 5 17272313257484995967
23402539 116 16056595422147218552
23419403 2 14136380067314890906
23526113 38 17532645728883038731
23557571 272 16371000759330255663
23559900 14 16081088147858111018
23569943 247 17841159857750178014
23598291 2 18059866008546551473
34934 24 17560526079925754057
4340502 62 18339381698934609651
474 4 18413389856311249316
495365 180 18187914097318989713
5104073 3 18263364844907503200
59755656 215 15285911417012277987
602551 16 15502383356604546648
633830 44 18200613439439764596
69090 78 17821723953454815179
77492 1 17989204832645462815
8272917 22 18338796689754777679
9999458 23 17821442478868293510

> <PUBCHEM_SHAPE_MULTIPOLES>
406.09
9.8
2.05
1.82
0.39
0.65
-0.87
-2.77
1.04
2.47
-0.03
-2.48
-0.38
-0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
789.457

> <PUBCHEM_SHAPE_VOLUME>
248.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D1986: 2,2',3,4,4',5'-Hexabromobiphenyl

Structure for T3D1986: 2,2',3,4,4',5'-Hexabromobiphenyl