ContaminantDB: Showing structure for CHEM012712: D-Valerolactone

10953
  -OEChem-10091910253D

15 15  0     0  0  0  0  0  0999 V2000
   -0.3879    1.1671    0.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2902   -0.0318   -0.0485 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663   -1.1804   -0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100    0.0561    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664   -1.2750    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311    1.2698   -0.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0628   -0.0057    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212   -2.0770   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925   -1.1291   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -0.0071    1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.1355   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883   -1.5389    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743   -2.0709   -0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847    2.1609    0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736    1.4473   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10953

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
5 0.06
6 0.28
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 1 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00002AC900000001

> <PUBCHEM_MMFF94_ENERGY>
7.3321

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410580591233165150
18185500 45 18413385427836087271
20096714 4 18338236084468202322
21040471 1 18267022949714889448
23552423 10 17757004302389157494
29004967 10 18408327670084901619

> <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.25
1.46
0.63
0.66
0.03
0
-0.07
0.03
-0.32
-0.06
-0.08
0.03
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
258.149

> <PUBCHEM_SHAPE_VOLUME>
78.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012712: D-Valerolactone

Structure for CHEM012712: D-Valerolactone