ContaminantDB: Showing structure for CHEM005918: 4-HEPTANONE

31246
  -OEChem-09032120523D

22 21  0     0  0  0  0  0  0999 V2000
   -0.0004    1.4551   -0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860   -0.5868   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863   -0.5864   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2252   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5337    0.2905    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    0.2913    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8035   -0.5442    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032   -0.5447    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951   -1.2031   -0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652   -1.2490    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -1.2052   -0.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737   -1.2461    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5248    0.9056    0.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5371    0.9820   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5493    0.9512   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    0.9391    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8471   -1.2231    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6845    0.1043    0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580   -1.1424   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700   -1.1794   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6843    0.1043    0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340   -1.1883    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31246

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
3 0.06
4 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 7 hydrophobe
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00007A0E00000001

> <PUBCHEM_MMFF94_ENERGY>
-1.2051

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18202004343202800407
11062470 55 18410575088963340451
14325111 11 18410856555344835266
20719005 15 18410856563966580779
21293036 1 18186521020391912942
29004967 10 18408890637207603555
5460574 1 9151175350522564967

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
6.45
0.99
0.61
0
0.21
0
-1.51
-0.08
0
0
0
-0.02
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
281.921

> <PUBCHEM_SHAPE_VOLUME>
104.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005918: 4-HEPTANONE

Structure for CHEM005918: 4-HEPTANONE