ContaminantDB: Showing structure for CHEM010470: Propane, 1,1,1,2,2,3,3-heptafluoro-3-[(trifluoroethenyl)oxy]-

15388
  -OEChem-10101915303D

16 15  0     0  0  0  0  0  0999 V2000
   -1.6382    0.1221   -1.7586 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4990    1.4061   -0.2251 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973    1.9493   -0.7366 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259    1.1626    1.2839 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1716   -0.5985    1.6414 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283   -1.9018    0.1118 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3741   -1.1685   -0.0865 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    1.4187    0.5796 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2783   -0.2600    0.2474 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8282   -1.8805   -0.6039 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261   -0.1834   -0.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6270    0.3839   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366    0.8379   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282   -0.8335    0.3114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072    0.1925    0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -0.6468   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  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 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15388

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
14
19
2
16
3
17
15
7
11
9
8
10
6
4
12
13
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.34
10 -0.15
11 -0.36
12 0.68
13 0.96
14 1.02
15 0.23
16 0.3
2 -0.34
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 11 acceptor

> <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>
00003C1C00000001

> <PUBCHEM_MMFF94_ENERGY>
7.0869

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11116803400483684997
12716758 59 17895744115260039477
12932764 1 17417806279427149140
13024252 1 14057009291039275317
13296908 3 18334293171599656776
15219456 202 18339071683504545072
15309172 13 17132111330029039422
16945 1 18119541074351867717
200 152 17775273989454004183
20201158 50 18411417319439861066
20279233 1 18413103936090977102
20281407 28 18412549786488537494
20711985 344 17895462631677732421
20871999 31 17821722827951558669
21061003 4 18411425041659002272
22721475 48 18411425016094952626
23402539 116 17846778499832828369
2748010 2 18335697247610768716
369184 2 18060136552752112601
7364860 26 18120096331998230796

> <PUBCHEM_SHAPE_MULTIPOLES>
250.67
5.33
1.65
1.02
3.6
0.05
-0.04
1.84
-0.15
-0.12
0.07
-0.52
-0.08
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
520.457

> <PUBCHEM_SHAPE_VOLUME>
140.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010470: Propane, 1,1,1,2,2,3,3-heptafluoro-3-[(trifluoroethenyl)oxy]-

Structure for CHEM010470: Propane, 1,1,1,2,2,3,3-heptafluoro-3-[(trifluoroethenyl)oxy]-