SynCED: Showing structure for CHEM002489: 2-Methyl-2-butene

10553
  -OEChem-10191920213D

15 14  0     0  0  0  0  0  0999 V2000
    0.4675    0.0427   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7328    0.6525    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561   -1.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0903    0.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403    1.7414   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    1.8268    0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    0.4461    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673    0.4795   -0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3203   -1.7897   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8447   -1.8196    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662   -1.9654   -0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016   -1.0023    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7487    0.5987    0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184    0.0580   -1.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  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
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10553

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.28
2 -0.29
3 0.14
4 0.14
5 0.14
6 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 5 hydrophobe
3 1 3 4 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>
0000293900000001

> <PUBCHEM_MMFF94_ENERGY>
3.0237

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9293274038404685539
16714656 1 18264495159698028916
20096714 4 18412262869524642128
21015797 1 8862358930251680784
21040471 1 18338517559508229476
24536 1 18194106439674950385
29004967 10 18260276234914029729
5460574 1 9295297135547050081
5943 1 12851560722812170730

> <PUBCHEM_SHAPE_MULTIPOLES>
102.9
2.35
1.24
0.62
0.69
0.49
0
-0.48
0
-0.37
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
177.202

> <PUBCHEM_SHAPE_VOLUME>
69.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM002489: 2-Methyl-2-butene

Structure for CHEM002489: 2-Methyl-2-butene