ContaminantDB: Showing structure for CHEM002457: Pentane

8003
  -OEChem-09042102123D

17 16  0     0  0  0  0  0  0999 V2000
    0.0000    0.3478   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2621   -0.5140   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2621   -0.5140   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    0.3401    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199    0.3401    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9783   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0201    0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -1.1710   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583   -1.1576    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799   -1.1710   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2582   -1.1576    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5484    0.9847    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5708    0.9752   -0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101   -0.2964    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484    0.9848    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101   -0.2964    0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709    0.9750   -0.8787 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  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  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
M  END
> <PUBCHEM_COMPOUND_CID>
8003

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 hydrophobe
1 5 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
00001F4300000001

> <PUBCHEM_MMFF94_ENERGY>
-5.2609

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9511462220978991821
14390081 3 18272929440206324224
16714656 1 18412826884619234557
20096714 4 18410855485908534568
29004967 10 16153429432622070120
5460574 1 9295290538482337319

> <PUBCHEM_SHAPE_MULTIPOLES>
102.9
3.79
0.79
0.62
0
0.03
0
-0.54
0.03
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
168.554

> <PUBCHEM_SHAPE_VOLUME>
72.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM002457: Pentane

Structure for CHEM002457: Pentane