T3DB: Showing structure for T3D1942: 3,3',5,5'-Tetrabromobiphenyl

635340
  -OEChem-10171908143D

22 23  0     0  0  0  0  0  0999 V2000
    3.7605    2.7480   -0.7375 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7605    2.7480    0.7375 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7611   -2.7474    0.7384 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7611   -2.7475   -0.7383 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    0.0001    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236    0.0001   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210   -1.1665    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209   -1.1665   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4211    1.1665   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4211    1.1666    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160    1.1665   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161    1.1665    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8159   -1.1668    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8159   -1.1668   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5135   -0.0003   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135   -0.0003    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059   -2.0821    0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058   -2.0820   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061    2.0821   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9061    2.0821    0.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6014   -0.0003   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6013   -0.0004    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
635340

> <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 0.11
13 0.11
14 0.11
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 -0.15
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 9 11 13 15 rings
6 6 8 10 12 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>
0009B1CC00000001

> <PUBCHEM_MMFF94_ENERGY>
43.9596

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18340480067594675627
10616163 171 18342177790715312199
11405975 8 18410293566741970459
12107183 9 18050567339614667330
12173636 292 18343860026652461781
12251169 10 18266740177563025554
12553582 1 17840577416870644367
13140716 1 18338797814550626664
13583140 156 17532942593402921225
14178342 30 18339624673402518010
14289901 80 18410855498782867841
14576447 43 18267296728073763470
14965852 173 18411696552353784083
15099037 8 18410567392524812635
15442244 35 18337953372714925336
15536298 74 18412545414385793028
15669948 3 18131067186057996135
17492 89 18410854369254935291
1813 80 17388551406381136814
18186145 218 17240202105825514610
19141452 34 18124308316262668706
19422 9 18410572885640174150
200 152 18265607870055932151
201361 129 18335989735390294700
20281475 54 18410851062087230758
20286276 3 18410582777044997278
20645477 70 18187635933910069158
21267235 1 18410865355733188550
21501502 16 18410855464423129095
21618674 54 18409727395631772020
221490 88 18334300889724985874
2255824 54 18333452028399429674
23366157 5 18113057138803889878
23463225 33 18410572847227970718
23503953 91 18339072683994347152
23557571 272 17775567520076899345
23558518 356 18408886235125094771
23559900 14 17916874500206266766
23598288 3 18131069350911287631
23598291 2 18335980900183637574
23622692 118 18341599426018699014
25147074 1 18410855464423129091
312423 11 18408328791076997735
335352 9 18122344571072414061
352729 6 18129947758925214127
4409770 3 17105359980360370220
474 4 17896325881766202964
5104073 3 18410856525280052184
53777708 50 18410857667752018466
57096353 35 18266460003961406046
58051976 100 18410013212910154943
58051976 378 18121784086878620006
603831 33 18198053879449627839
633830 44 17168150000724142384
67856867 119 18337099168439828536
7097593 13 18265328417755571242
7164475 11 18411694417955381287
7364860 26 18409730660524159756
74978 22 18410575041713406020
7615 1 18410848863058499077
7832392 63 18339081493099059728
84936 182 18341051929985369312
9709674 26 18408326609355249058
9981440 41 18046906262864673536

> <PUBCHEM_SHAPE_MULTIPOLES>
353.04
8.72
3.55
0.86
0
0
0
0
0
0
0
0
0
-2.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
703.903

> <PUBCHEM_SHAPE_VOLUME>
213.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D1942: 3,3',5,5'-Tetrabromobiphenyl

Structure for T3D1942: 3,3',5,5'-Tetrabromobiphenyl