ContaminantDB: Showing structure for CHEM013843: 2,2,3,3,4,4,5,5,6-Nonafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)oxane

67252
  -OEChem-10091910363D

22 22  0     0  0  0  0  0  0999 V2000
   -1.4205    0.6167   -0.5054 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5721   -2.7518    0.6911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322   -2.1003   -0.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783    0.6420   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6364   -0.5392   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    1.3056    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    1.8708   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0099   -0.4917    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540    1.9185    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687    0.7372    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6051    0.6249    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316   -1.8327   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110    1.3007    1.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723    2.3436    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0393    2.7991   -0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969   -1.3948    0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.8750    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388    0.7745    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2754    1.1361    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680    0.6138   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990   -0.4190    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -3.6199    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67252

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
3
10
2
6
8
7
4
5
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 -0.15
12 0.63
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.65
22 0.5
3 -0.57
4 0.08
5 0.09
6 0.28
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 12 anion
6 4 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000106B400000001

> <PUBCHEM_MMFF94_ENERGY>
38.5668

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.434

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409731724974708629
10219947 1 18335987480158015385
11471102 22 18263941950851858529
14251717 144 18411413978303243637
14617773 55 17984974049557226551
16945 1 18338223873997674596
17990270 104 18048599214170200033
193761 8 17977949312785792108
20645477 70 18267863879354103965
20871998 22 17549547305772013351
21040471 1 18339079392944539028
21501502 16 18122620815322627620
2748010 2 18409451418234214916
528862 383 18337668594903102307
53812653 11 18340775849170486644
81228 2 17833825349801294961

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
3.84
2.64
0.73
2.78
1.55
0
-1.89
0.73
-0.39
0.07
0.1
0.1
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
474.674

> <PUBCHEM_SHAPE_VOLUME>
131.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM013843: 2,2,3,3,4,4,5,5,6-Nonafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)oxane

Structure for CHEM013843: 2,2,3,3,4,4,5,5,6-Nonafluoro-6-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)oxane