T3DB: Showing structure for T3D1978: 2,4,4',6-Tetrabromobiphenyl

154388
  -OEChem-10171907063D

22 23  0     0  0  0  0  0  0999 V2000
   -0.4812   -2.8973    0.0024 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4811    2.8975    0.0018 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3394   -0.0005    0.0016 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4754   -0.0005    0.0004 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510    0.0001   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958    0.0004   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568   -1.2079   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3569    1.2081   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4933   -0.0006   -1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930    0.0011    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7517   -1.2080   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518    1.2080   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   -0.0001   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8881   -0.0010   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880    0.0009    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856   -0.0002    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653   -0.0013   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647    0.0017    2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993   -2.1480    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997    2.1480   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4165   -0.0018   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161    0.0014    2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4 16  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
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 14 16  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154388

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.11
10 -0.15
11 -0.15
12 -0.15
13 0.11
14 -0.15
15 -0.15
16 0.11
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 0.11
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>
00025B1400000001

> <PUBCHEM_MMFF94_ENERGY>
45.4002

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18413388743977990725
11578080 2 12605411925067985290
11680986 33 18050002491824030913
12236239 1 17676487246074689608
12500047 106 18413384354569296278
13140716 1 18266745869291407371
13538477 17 18040717021100163674
13581323 91 18409162195347498690
13862211 1 18410571812652750151
14115302 16 18041284356278231486
14614273 12 18189332364703881605
14790565 3 18410586076081397849
14993402 34 18334575754646294365
15042514 8 18336551637319390107
15342168 16 15214448813568494094
1601671 61 18336828590101395045
16752209 62 18335133164070941205
16945 1 18410856564588826125
18175812 5 17703785963734758828
200 152 16443061703300216401
20028762 73 18057608875080655247
20279233 1 17775291572891949278
20344682 1 17847063276616062180
20510252 161 18342458084517760320
20600515 1 18342469165507120629
20645476 183 17749389299476867275
20645477 70 14562797821403137904
21029758 27 18259989301297902589
21267235 1 18334866021115117795
2297311 6 18341341019901691644
23175994 123 17060626602976514032
23402539 116 18342733031143784935
23419403 2 16474519968364606837
23557571 272 18272656714526596164
23558518 356 17829048706587346217
23559900 14 18343303678570072438
266924 87 18194956340904773349
2748010 2 18048875484094888693
3286 77 16773799173148563072
350125 39 17690288114369130737
4072396 5 18262504911029994699
43471831 8 18263642875078420371
465052 167 17823152266762957331
474 4 17096941376346205212
59755656 215 18338237055110329751
69090 78 17418088836893913383
7364860 26 17983013354016278695
77492 1 17676206870625417988
81228 2 18270137711569653185
8272917 22 16588578700340810443

> <PUBCHEM_SHAPE_MULTIPOLES>
353.04
8.91
2.25
0.99
1.99
0
0
0
0
-1.29
0
0.74
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
704.984

> <PUBCHEM_SHAPE_VOLUME>
210.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D1978: 2,4,4',6-Tetrabromobiphenyl

Structure for T3D1978: 2,4,4',6-Tetrabromobiphenyl