ContaminantDB: Showing structure for CHEM044132: 3,3,4,4,4-Pentafluorobutan-1-ol

108644
  -OEChem-10101915313D

15 14  0     0  0  0  0  0  0999 V2000
   -0.0328   -1.2214   -1.0949 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370   -1.2331    1.0849 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250    1.1055   -1.0852 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355   -0.5600   -0.0100 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5327    1.0887    1.0973 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063    0.6730   -0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0864   -0.4200   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    0.5119    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044    0.3120    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316   -0.2567    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0879    1.1630    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    1.1704   -0.8702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -0.9018   -0.8744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261   -0.8772    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4347    1.1972   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
108644

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.34
10 0.28
15 0.4
2 -0.34
3 -0.34
4 -0.34
5 -0.34
6 -0.68
7 0.68
9 1.02

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 6 acceptor
1 6 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0001A86400000001

> <PUBCHEM_MMFF94_ENERGY>
5.1469

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 13118290329634931388
13024252 1 16660638591785126290
14325111 11 18410011018334697728
14390081 3 18187641388697499884
20645464 45 18260550026510648354
20653085 51 17274280360848428544
21040471 1 17967533445856761682
23235685 24 18130787845416306697
24536 1 17842828924462301643
29004967 10 11743831486816588222
369184 2 18113613495539445712
5084963 1 18335420179349709320

> <PUBCHEM_SHAPE_MULTIPOLES>
163.56
3.65
1.12
0.93
2.74
0.07
0
-0.82
0
-0.22
0
-0.31
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
319.644

> <PUBCHEM_SHAPE_VOLUME>
99

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044132: 3,3,4,4,4-Pentafluorobutan-1-ol

Structure for CHEM044132: 3,3,4,4,4-Pentafluorobutan-1-ol