ContaminantDB: Showing structure for CHEM044045: Perfluoromethoxyperfluoropropionic acid

120228
  -OEChem-10101915273D

15 14  0     0  0  0  0  0  0999 V2000
    0.0764   -0.4122    1.5110 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941   -1.8037   -0.1243 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394   -1.4573    0.2746 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509   -0.7088   -1.6475 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165    1.3093   -0.6939 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049   -0.8470   -0.3822 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.5295    1.2727 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368    0.4083   -0.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767    0.9104    1.2222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582    1.8521   -0.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -0.5677    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170   -0.4624   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058    0.8878   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1940    0.3616   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532    1.7908    1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
120228

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
5
6
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.34
10 -0.57
11 0.96
12 0.74
13 0.66
14 1.3
15 0.5
2 -0.34
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.56
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 acceptor
1 8 acceptor
1 9 acceptor
3 9 10 13 anion

> <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>
0001D5A400000001

> <PUBCHEM_MMFF94_ENERGY>
9.0069

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16551433714341146055
12716758 59 17203605977965414278
12932764 1 17560803281373087934
13024252 1 17095521846319561983
14128692 85 10735290173973193217
15310529 11 18272656791524413974
15775835 57 18342748407142775336
16945 1 18194407688448905359
19837323 101 18272085011191935531
19973954 147 18335703866377067372
20653085 51 18340782463267212800
21028194 46 18342454790456834797
21524375 3 17914901924722364161
23552423 10 18408602543871289254
305870 269 18263067847734614786
3248919 1 18336254726066018142
369184 2 18409166631800795595
5084963 1 18413390946847840138
528886 8 18410293575532468666

> <PUBCHEM_SHAPE_MULTIPOLES>
219.59
3.99
1.49
1.13
1.57
0.01
-0.13
-1.21
-0.02
-0.41
0.2
-0.22
-0.05
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
452.759

> <PUBCHEM_SHAPE_VOLUME>
124.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044045: Perfluoromethoxyperfluoropropionic acid

Structure for CHEM044045: Perfluoromethoxyperfluoropropionic acid