ContaminantDB: Showing structure for CHEM012311: 1,1,1,2,2,3,3,4,4-Nonafluoro-4-iodobutane

67917
  -OEChem-10101915303D

14 13  0     0  0  0  0  0  0999 V2000
    2.2708    0.9206   -1.8202 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.8253   -0.2741 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762   -0.9491    1.5634 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3948   -1.7625   -0.1481 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6467   -0.4922   -1.7411 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    1.5628    0.6888 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7234    0.1396    0.8493 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214    1.7267   -0.1096 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384    0.4405    1.4412 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8109    0.5465   -0.5107 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6446   -0.7043    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -0.5887   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212    0.4530    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    0.5324    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67917

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
8
7
6
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.19
10 -0.34
11 0.68
12 0.68
13 0.87
14 1.02
2 -0.34
3 -0.34
4 -0.34
5 -0.34
6 -0.34
7 -0.34
8 -0.34
9 -0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0001094D00000001

> <PUBCHEM_MMFF94_ENERGY>
6.9126

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8452957832954524310
12808571 1 17980242717694453112
13024252 1 17390536299356321652
15557651 10 18053701106715311956
15775835 57 18335982059967303660
16945 1 18341623610979100849
20511035 2 17907017270493246044
20653085 51 17702127900321515440
21040471 1 18412826850143438556
21922407 69 17531245127167971280
22802520 49 17915765204384521132
2748010 2 18053376888266321489
369184 2 18263067954813254992
5084963 1 17843953746279689923

> <PUBCHEM_SHAPE_MULTIPOLES>
234.59
3.28
1.62
1.42
0.53
0.05
0.08
-1.2
0.01
0.37
0.14
0.06
-0.02
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
467.054

> <PUBCHEM_SHAPE_VOLUME>
143.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012311: 1,1,1,2,2,3,3,4,4-Nonafluoro-4-iodobutane

Structure for CHEM012311: 1,1,1,2,2,3,3,4,4-Nonafluoro-4-iodobutane