T3DB: Showing structure for T3D1960: 3,4'-Dibromobiphenyl

154376
  -OEChem-10171907053D

22 23  0     0  0  0  0  0  0999 V2000
   -4.1672   -2.1299    0.3599 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.2728   -0.4218    0.0542 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6260    0.1266   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105    0.2971   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439    1.1674    0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932   -1.0777   -0.4393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -0.8040    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3586    1.5632   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8289    1.0040    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783   -1.2412   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0322   -0.6389    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434    1.7283   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3962   -0.2003    0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5802    0.6273   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464    2.1112    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -1.9042   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495   -1.7972    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479    2.4442   -0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522    1.8222    0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053   -2.1832   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707    2.7127   -0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6571    0.7731   -0.1149 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  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  6 16  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 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154376

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <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 -0.15
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
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 hydrophobe
6 3 5 6 9 10 13 rings
6 4 7 8 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00025B0800000001

> <PUBCHEM_MMFF94_ENERGY>
42.0259

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412538795266781129
12032990 46 18411984684355528817
12500047 106 18262231102221877749
12916754 54 18339364166382065729
13214271 11 18341889684403431493
13288520 33 18410013238595562398
13296908 3 18411138043486126603
13675066 3 18059849572038733258
13760787 19 18041277664993555890
14252887 29 17346607357047582206
14325111 11 18411980256270841216
14993402 34 15357695314232842090
15196674 1 18411136965412483496
15219456 202 18342736312477758145
15309172 13 17203610388965353927
15653759 3 18408323276259530673
16945 1 18269548497811692645
17804303 29 18412265051378519520
17834072 33 18113623413009348508
17834074 16 18413109450396539943
18175812 5 18412543219103850965
19026448 5 17530685386151180060
19141452 34 18271813484109185795
1986462 14 18335421257333636325
200 152 17632286870269816517
20201158 50 18342738472830399342
20279233 1 18341896259840073447
20281475 54 18260264123174950082
20645477 56 18262236604302123021
20645477 70 17488178193222093646
20871998 184 18272090513456739119
21267235 1 18410582807056838927
21501502 16 18408892857706039797
221490 88 18411422847120449066
23402539 116 18113613491033631358
23402655 69 18129089022885068541
23557571 272 18412831265633738597
23559900 14 18410003334501204696
26918003 58 18272933821378661531
2748010 2 18413384328498565437
2871803 45 18335413612693211151
3312278 4 18341614771936321385
4214541 1 18410011009428239056
474 4 16299809735627959796
5104073 3 18413106169167945328
573450 72 18041267773752341346
6333449 129 18410571760806875773
69090 78 18343013372781885719
77779 3 18409731751087306236
8809292 202 18335706052351936275
9709674 26 18341615867348537591

> <PUBCHEM_SHAPE_MULTIPOLES>
300
9.08
1.88
0.71
4.63
0.1
-0.01
3.08
-0.55
-1.84
0
0.06
0.03
0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
620.84

> <PUBCHEM_SHAPE_VOLUME>
172.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for T3D1960: 3,4'-Dibromobiphenyl

Structure for T3D1960: 3,4'-Dibromobiphenyl