SynCED: Showing structure for CHEM004225: HCFC-121a

61104
  -OEChem-10091907323D

8  7  0     1  0  0  0  0  0999 V2000
   -1.1375    1.6954   -0.5784 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    0.0662    1.7921 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312   -1.1439   -0.6057 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    0.9628   -0.0333 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2069   -1.4491   -0.0570 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820    0.0959    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215   -0.2273   -0.5203 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8392   -0.2722   -1.6142 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  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61104

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.29
2 -0.29
3 -0.29
4 -0.29
5 -0.34
6 0.87
7 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000EEB000000001

> <PUBCHEM_MMFF94_ENERGY>
5.2777

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 9975572096433755729
16714656 1 18124025999403354636
20096714 4 17974003946947523829
21040471 1 18193832635320075972
23552333 60 18272371983647975707
29004967 10 18189903204311589883
5084963 1 18201162169241856332
5943 1 10360765937954664561

> <PUBCHEM_SHAPE_MULTIPOLES>
144.26
2.31
1.59
1.27
0.81
0.37
0.82
-0.1
-0.4
-0.25
-0.39
-0.39
0.04
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
232.271

> <PUBCHEM_SHAPE_VOLUME>
102.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM004225: HCFC-121a

Structure for CHEM004225: HCFC-121a