ContaminantDB: Showing structure for CHEM013569: Propane, 1,2-dibromo-1,1,2,3,3,3-hexafluoro-

69579
  -OEChem-10101916153D

11 10  0     1  0  0  0  0  0999 V2000
   -0.0625   -1.9942   -1.2163 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6813    1.1130   -1.5578 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351   -1.1542    1.3517 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070    1.0796    1.1218 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -0.6971    0.3634 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2949    0.9804   -1.2065 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4008   -0.4526    0.0029 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661    1.2061    0.9593 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0393   -0.5605    0.1213 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2904    0.1791    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774    0.3006   -0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69579

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.23
10 0.91
11 1.02
2 -0.23
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 hydrophobe
1 2 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00010FCB00000001

> <PUBCHEM_MMFF94_ENERGY>
8.8207

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12039626300945673940
137420 1 12402145515288352071
16945 1 17749403563073306430
21040471 1 18272370909837326518
21922407 69 16878783966605243624
29004967 10 17561365041420179666
5084963 1 18260827085638505966

> <PUBCHEM_SHAPE_MULTIPOLES>
194.62
2.47
1.71
1.44
0.27
0.85
0.18
-0.53
0.37
-0.26
0.26
0.44
-0.09
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
363.583

> <PUBCHEM_SHAPE_VOLUME>
125.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013569: Propane, 1,2-dibromo-1,1,2,3,3,3-hexafluoro-

Structure for CHEM013569: Propane, 1,2-dibromo-1,1,2,3,3,3-hexafluoro-