ContaminantDB: Showing structure for CHEM012312: 1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexane-1-sulfonyl fluoride

67918
  -OEChem-10101915303D

23 22  0     0  0  0  0  0  0999 V2000
   -3.0378   -0.7315    0.5128 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9491    1.1197    1.6886 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2805    2.4202    0.4619 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0446    1.9217   -0.6389 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945    1.1102   -1.7828 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6184    0.6258    1.9023 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5513   -1.0432    1.0146 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9539   -1.4247   -0.8424 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986   -0.4021   -1.9682 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    1.4147   -0.5616 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4343   -0.2143   -1.5163 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7947   -2.0461    0.0423 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7410   -2.0384    0.0862 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8510   -0.4118    1.0274 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0435   -0.7668   -1.1149 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476    0.3067    0.5016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -1.1146    1.7246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    1.1439    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1159    0.9212   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9907    0.2153    0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8471   -0.4050   -0.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221    0.1693   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718   -0.7702   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  2  0  0  0  0
  1 17  2  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 23  1  0  0  0  0
 15 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67918

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
34
24
29
40
27
4
17
2
28
5
37
36
11
22
31
18
14
19
30
3
41
21
9
7
8
33
32
26
25
6
16
13
39
15
23
10
35
20
38

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.39
10 -0.34
11 -0.34
12 -0.2
13 -0.34
14 -0.34
15 -0.34
16 -0.65
17 -0.65
18 0.68
19 0.68
2 -0.34
20 0.68
21 0.79
22 0.68
23 1.02
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>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0001094E00000001

> <PUBCHEM_MMFF94_ENERGY>
12.0082

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 15141221205782465160
10618630 7 18411704266183664890
10863032 1 18191866729956703181
11086676 242 17704078399525966282
11578080 2 17774420759783549825
11769659 78 18334296478445016787
12251169 10 16200435792514075371
12382932 28 15410894063187436526
12491281 212 12252176372914143591
12892183 10 16271935925577758139
13172582 1 17418657271066643911
13288520 33 18338524036793841102
13299463 15 16950278511910744697
13705890 14 18040713645883499470
15061688 2 9655305795618824603
15309172 13 15697999608931949052
15375462 189 18131629010666870422
16945 1 18197201762248925149
18186145 218 17748826340774788004
19422 9 18338242656010771307
19862831 5 16153697713554361915
200 152 17821737130372092962
20361792 2 18272646865738928797
21731516 1 18201430402391184383
22721475 48 18187646924757350699
22802520 49 18113613473901111420
23402539 116 15864346909616218398
23419403 2 12411677181732330997
23559900 14 18196925579589795058
2748010 2 18200289075020122500
353137 74 13407067128790168967
69090 78 10735875041424248809
83771 10 18273493485402487298

> <PUBCHEM_SHAPE_MULTIPOLES>
363.61
5.97
1.77
1.55
0.79
0.22
0
-2.66
-0.04
-0.34
0.05
-0.2
0.09
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
767.222

> <PUBCHEM_SHAPE_VOLUME>
204.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012312: 1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexane-1-sulfonyl fluoride

Structure for CHEM012312: 1,1,2,2,3,3,4,4,5,5,6,6,6-Tridecafluorohexane-1-sulfonyl fluoride