ContaminantDB: Showing structure for CHEM002482: 2,2,3-Trimethylpentane

11255
  -OEChem-10171907543D

26 25  0     1  0  0  0  0  0999 V2000
   -1.0302   -0.1361   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4575    0.2733   -0.3675 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5075   -0.7054    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3735   -1.5536   -0.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2750   -0.0866    1.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247    0.8549   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903    1.7172    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479   -0.3637   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5582    0.2327   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -1.7178   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366   -0.7399    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572   -1.6557   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089   -2.3227    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360   -1.7803   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    0.9073    1.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177   -0.3366    1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -0.8070    2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840    1.8477   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579    0.5045   -0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8282    0.9627   -1.7520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585    2.0279   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8391    1.8256    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0673    2.4383   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2899    0.5446    0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0587   -0.2304   -1.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136   -1.1761    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  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
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11255

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 7 hydrophobe
1 8 hydrophobe
4 1 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00002BF700000001

> <PUBCHEM_MMFF94_ENERGY>
19.4893

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.226

> <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18128529568944998030
15310529 11 17603881008645803230
16714656 1 18339078168720227420
18185500 45 18412261748601520374
21040471 1 18265604390704810029
23552333 60 17912086358573731187
23552423 10 18190455154705910814
24536 1 17274277135074671061
29004967 10 18260558805149462474
3248919 1 17418376874717633110
369184 2 18411978040241672930
5084963 1 18200030780007996298

> <PUBCHEM_SHAPE_MULTIPOLES>
164.64
3.18
1.47
1.01
1.95
0.19
0.35
-0.42
-0.28
-0.16
-0.19
-0.49
-0.03
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
293.99

> <PUBCHEM_SHAPE_VOLUME>
110.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM002482: 2,2,3-Trimethylpentane

Structure for CHEM002482: 2,2,3-Trimethylpentane