ContaminantDB: Showing structure for CHEM011619: Hexane, 3-ethoxy-1,1,1,2,3,4,4,5,5,6,6,6-dodecafluoro-2-(trifluoromethyl)-

2782436
  -OEChem-10101915333D

30 29  0     1  0  0  0  0  0999 V2000
    1.0099    0.7423   -1.7696 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9330   -0.4521    1.5526 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9434   -1.0713   -1.4397 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330    0.9813   -1.4947 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064   -1.1039    1.2804 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9004    0.9517    1.2809 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.6507   -1.5234 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -2.4160   -0.3295 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5403   -2.3993    0.4916 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748    1.5796    1.1269 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3753    0.6622   -0.7193 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6620   -0.3641    1.1757 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057   -1.8435   -0.3992 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376    0.2079   -0.5025 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -0.8603    1.4000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    1.8756    0.1113 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    0.5855   -0.5237 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4473   -0.2992    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700    0.0794   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391   -0.1659    0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749   -1.6968   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972    0.4032    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -0.6622    0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637    2.8074   -0.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384    4.1094    0.2467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1720    2.9663   -1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5154    2.5383   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    4.8487   -0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372    3.9507    1.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5762    4.5211    0.2683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  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
 12 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
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2782436

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
17
14
15
19
20
16
18
6
9
3
8
2
13
7
4
12
5
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.34
10 -0.34
11 -0.34
12 -0.34
13 -0.34
14 -0.34
15 -0.34
16 -0.56
17 0.62
18 0.34
19 0.68
2 -0.34
20 0.68
21 1.02
22 1.02
23 1.02
24 0.28
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>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 16 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
002A74E400000001

> <PUBCHEM_MMFF94_ENERGY>
42.7535

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18272652307604807275
10948715 1 15554446348776116002
11578080 2 16769812314196173369
12382932 28 18408885161166622555
12553582 1 18410580621176623375
13134695 92 18189322627717531245
13140716 1 18265336105836383705
13172582 1 18338227297239343382
13965767 371 17627544577882671745
14115302 16 14562533994003999403
14142880 1 16906053083773267680
14223421 5 18270962340974126432
14787075 74 17751354200044206904
14790565 3 18120941873678544428
14955137 171 18121240906390779656
16945 1 18266190602554488803
20511035 2 17695331595754240612
20600515 1 17458065975530186500
21501502 16 18119815707704041232
21524375 3 17116924063588252917
23184049 29 18119241762412984682
2334 1 18410014316764073079
23388829 49 18270680986467483581
23402539 116 18339347647895731690
23419403 2 14214529776467933595
23557571 272 18335417911580486352
23558518 356 17905596710076288748
23559900 14 18115301155873389662
2748010 2 18339074882922566133
296302 2 18187646950542777211
3250762 1 17980761532753481060
3286 77 17970339537159697095
34934 24 18411131437937188765
568465 68 18041564761797594593
589210 1 18049725122598717096
7364860 26 18121786294455276337
81228 2 18116157653714244329

> <PUBCHEM_SHAPE_MULTIPOLES>
399.51
5.16
3.02
1.34
1.45
2.88
0.09
-2.05
-1.09
-0.02
0.05
-0.04
-0.12
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
853.573

> <PUBCHEM_SHAPE_VOLUME>
218.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM011619: Hexane, 3-ethoxy-1,1,1,2,3,4,4,5,5,6,6,6-dodecafluoro-2-(trifluoromethyl)-

Structure for CHEM011619: Hexane, 3-ethoxy-1,1,1,2,3,4,4,5,5,6,6,6-dodecafluoro-2-(trifluoromethyl)-