ContaminantDB: Showing structure for CHEM011019: 1-Propene, 1,2,3,3,3-pentafluoro-

5708673
  -OEChem-10091910093D

9  8  0     0  0  0  0  0  0999 V2000
   -1.7480    1.0212    0.0047 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3354   -0.8098   -1.1015 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734   -0.8384    1.0770 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8162    1.5288    0.0057 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325   -0.3345    0.0033 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9877   -0.1029    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4616    0.2234    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341   -0.6878    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156   -1.7609    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5708673

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.34
2 -0.34
3 -0.34
4 -0.15
5 -0.15
6 1.16
7 0.01
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00571B8100000001

> <PUBCHEM_MMFF94_ENERGY>
1.7184

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18198343957451404444
20096714 4 18411138030379730593
21040471 1 18121500154748228968
24536 1 17969496176890948005
29004967 10 18409738348072690042
5943 1 12418540664251801903

> <PUBCHEM_SHAPE_MULTIPOLES>
128.27
2.6
1.12
0.78
1.2
0.33
-0.01
-0.28
0.01
-0.08
0.01
-0.32
-0.22
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
249.529

> <PUBCHEM_SHAPE_VOLUME>
77.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011019: 1-Propene, 1,2,3,3,3-pentafluoro-

Structure for CHEM011019: 1-Propene, 1,2,3,3,3-pentafluoro-