ContaminantDB: Showing structure for CHEM002462: 3-Methylhexane

11507
  -OEChem-09292106243D

23 22  0     1  0  0  0  0  0999 V2000
    0.8280   -0.5939   -0.4105 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6074   -0.1292   -0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6188    0.3738    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335    0.0189    0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379   -1.9975    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7539    1.7749   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977    0.5530    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601   -0.6621   -1.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561   -0.8490   -1.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5655    0.8214   -1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287   -0.0297    0.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655    0.4353    1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999    0.7070    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692   -0.9475    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635   -2.3744    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -2.0040    1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737   -2.7005   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1704    1.7451   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.3747    0.5353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895    2.2899   -0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3840   -0.1214   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085    1.5396   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477    0.6486    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  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
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11507

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
19
21
14
4
16
17
15
18
20
12
11
9
1
22
2
8
13
7
5
6
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 hydrophobe
1 6 hydrophobe
1 7 hydrophobe
4 1 2 3 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00002CF300000003

> <PUBCHEM_MMFF94_ENERGY>
1.3613

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.454

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18272652372240651017
20096714 4 18272369818952576076
20653091 64 18198069083723422403
21040471 1 18196090160562367936
23552449 1 17043727388272033204
23552449 11 18189892020227378707
29004967 10 18191586345954693114
5084963 1 18130509733456939592
5943 1 11604214233380307062

> <PUBCHEM_SHAPE_MULTIPOLES>
144.06
3.22
1.75
0.79
2.48
0.34
-0.03
-1.32
0.32
-1.21
0.07
0.02
0.02
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
247.8

> <PUBCHEM_SHAPE_VOLUME>
98.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM002462: 3-Methylhexane

Structure for CHEM002462: 3-Methylhexane