ContaminantDB: Showing structure for CHEM030645: gamma-Diosphenol

108261
  -OEChem-09042108033D

28 28  0     1  0  0  0  0  0999 V2000
   -0.7678    1.9863    0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    1.9535   -0.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1825   -0.4257   -0.1753 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4020   -1.5516   -0.8430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0159   -1.7322   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380   -0.4309   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2209   -0.6263    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    0.8532   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245    0.7712   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6087   -0.7543    1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494   -0.0875    1.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926    0.0444   -1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0818   -0.2440   -0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -2.4943   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899   -1.3201   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -2.2260    0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439   -2.4080   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4627   -1.6966    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499   -0.8728    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1962   -1.6776    1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2269    0.0516    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5614    1.0010    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584   -0.5325    2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7001   -0.3363    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6369   -0.2944   -1.9971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9278    1.1365   -0.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0560   -0.2126   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0926    2.6859   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 28  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
108261

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
6
4
3
2
8
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.53
2 -0.57
28 0.45
3 0.06
5 0.14
6 -0.28
7 0.14
8 0.49
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
3 7 11 12 hydrophobe
6 3 4 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
30

> <PUBCHEM_CONFORMER_ID>
0001A6E500000001

> <PUBCHEM_MMFF94_ENERGY>
17.0206

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341041952512186994
11206711 2 18265623086718633468
12423570 1 10443491900175509982
124424 183 17750219353277335767
12524768 44 18339088175830633199
12696612 119 18339933618789242610
12932764 1 17894920654255235347
16945 1 18411704257403832814
17990270 104 18338239267065387966
20201158 50 18335412427123702775
21040471 1 18125724744931474550
21922407 69 15553012460859036406
23552423 10 18410580547993458863
241688 4 17836094377013816466
2748010 2 18124322859016385526
3248919 1 18202848768370529971
5084963 1 17988924440100938846
528862 383 18263083386625409696
528886 8 18343028825499320522
63268167 104 18342457096901674057

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.09
1.78
1.1
1.33
0.49
-0.31
-0.29
-0.59
-0.71
0.26
0.31
-0.19
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.197

> <PUBCHEM_SHAPE_VOLUME>
138.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM030645: gamma-Diosphenol

Structure for CHEM030645: gamma-Diosphenol