ContaminantDB: Showing structure for CHEM021695: Ribonolactone

111064
  -OEChem-09032120113D

18 18  0     1  0  0  0  0  0999 V2000
   -0.5053   -0.8415    0.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8946    1.7921    1.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    0.4209   -0.7608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631   -0.4079   -0.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958   -2.0593    0.2744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2273    1.2279   -0.1089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0038    0.4693    0.3592 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0699    0.1338   -0.7322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0762    0.3202   -0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7186   -1.0555    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    2.0463   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280    0.8986    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341   -0.0867   -1.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7163   -0.2287   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4458    1.2973   -1.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474    2.3071    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.6100    0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8220   -1.2715    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
111064

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 0.66
16 0.4
17 0.4
18 0.4
2 -0.68
3 -0.68
4 -0.68
5 -0.57
6 0.28
7 0.28
8 0.34
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
5 1 6 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0001B1D800000001

> <PUBCHEM_MMFF94_ENERGY>
14.3294

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.611

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13573309996558912488
12897270 3 18261393377482665821
137420 1 13989225618667407638
14128692 85 18118966892879781806
16945 1 18187943767063574012
18185500 45 17541663815885104083
21040471 1 17976257159810607053
23552423 10 18044379318328245151
2748010 2 17904490944980709287
29004967 10 18342449301462198323
5084963 1 18263369246948514949

> <PUBCHEM_SHAPE_MULTIPOLES>
176.45
2.97
1.62
0.89
1.88
0.21
0
0.38
-0.72
-0.8
0.41
-0.11
-0.18
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
357.869

> <PUBCHEM_SHAPE_VOLUME>
103.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM021695: Ribonolactone

Structure for CHEM021695: Ribonolactone