ContaminantDB: Showing structure for CHEM003185: Isoprene

6557
  -OEChem-09292115343D

13 12  0     0  0  0  0  0  0999 V2000
   -0.5185    0.0447   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6822   -1.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5949    0.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -1.8912   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370   -1.7472    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -1.8911    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8832    1.7038    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016    0.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    1.9305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182    0.4777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229   -1.1428   -0.0001 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  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6557

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.14
10 0.15
11 0.15
12 0.15
13 0.15
2 0.14
3 -0.15
4 -0.3
5 -0.3
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
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>
0000199D00000001

> <PUBCHEM_MMFF94_ENERGY>
5.7553

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9293642370452269187
16714656 1 18334583408114596020
20096714 4 18409167679762441728
21015797 1 9653095798521072373
21040471 1 18338517439117308868
24536 1 18267573775123411708
29004967 10 14908174274440793493
5460574 1 9223226347395949600
5943 1 13409655417579321667

> <PUBCHEM_SHAPE_MULTIPOLES>
102.9
2.19
1.26
0.62
0.75
0.44
0
-0.34
0
-0.45
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
182.414

> <PUBCHEM_SHAPE_VOLUME>
68.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM003185: Isoprene

Structure for CHEM003185: Isoprene