ContaminantDB: Showing structure for CHEM015511: 4,4'-Biphenol

7112
  -OEChem-10091910553D

24 25  0     0  0  0  0  0  0999 V2000
    4.8738    0.0006   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8738    0.0006    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232   -0.0004    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7232   -0.0005   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    1.1665    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204    1.1665   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209   -1.1670   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209   -1.1670    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8153    1.1669    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8153    1.1668   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158   -1.1667   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8158   -1.1667    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208    2.0899    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    2.0899   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218   -2.0907   -0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9218   -2.0907    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472    2.0805    0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3472    2.0804   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3544   -2.0765   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3544   -2.0764    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1888    0.8895    0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1888    0.8895   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  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  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  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 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7112

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 0.08
14 0.08
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.45
24 0.45
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 donor
1 2 donor
6 3 5 7 9 11 13 rings
6 4 6 8 10 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>
3

> <PUBCHEM_CONFORMER_ID>
00001BC800000001

> <PUBCHEM_MMFF94_ENERGY>
44.1835

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410569591400368545
11132069 177 18336539516573001489
11471102 20 18343300370812206236
11615757 297 17632861944509648208
12032990 46 18410579487004563809
12251169 10 18410855473013063734
13380535 76 18410856559640263783
13581323 91 17967530168511767781
14144814 61 18410855425768423619
14325111 11 18410573976582758477
15219456 202 18412262830727303821
15309172 13 17632863035584575599
15442244 35 18124315999974537370
16945 1 18410855460128161798
17802600 8 18410570686616866624
18175812 5 18410856606884430047
18186145 218 18339082571040736685
18522853 276 18343864411497676736
200 152 17775281668881792447
20201158 50 18413109450396487922
20279233 1 18410860961981527810
20510252 161 18340487755844721905
20528008 55 18411134753614939951
20645477 70 18201439117101868118
21267235 1 18410865355733032643
23402539 116 18410283718893618151
23402655 69 18271519806544506757
23557571 272 17968376753953186876
23559900 14 18338233748612940622
474 4 15865213462371126676
5104073 3 18410575054598308818
53812653 166 18411134736419324650
57812782 119 18410854360616553508
6333449 129 18408882940911117111
69090 78 18342171181140074895
8809292 202 18261678163473304578
9709674 26 18411143540849658447

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
8.01
1.41
0.66
0
0
0
0
0
0
0
0
0
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
604.93

> <PUBCHEM_SHAPE_VOLUME>
151.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM015511: 4,4'-Biphenol

Structure for CHEM015511: 4,4'-Biphenol