ContaminantDB: Showing structure for CHEM003264: Hydroxypropionic acid

68152
  -OEChem-09232116023D

12 11  0     0  0  0  0  0  0999 V2000
   -1.8431    0.3169   -0.8325 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8864   -0.5663   -0.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8867    1.2542    0.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2327   -0.8839    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778   -0.1794    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804    0.0585    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108   -1.2985    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2555   -1.6998   -0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910    0.6619    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732   -0.8794    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7113    0.7537   -0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069    0.0542   -0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68152

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
2
8
5
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 0.4
12 0.5
2 -0.65
3 -0.57
4 0.06
5 0.28
6 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 6 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
00010A3800000001

> <PUBCHEM_MMFF94_ENERGY>
2.5022

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11458717148156153066
16714656 1 17386303059182671351
20096714 4 18334289890086367681
21040471 1 17603854586059765131
24536 1 18130224964298335403
29004967 10 18202293480543747802
5943 1 14492981229114141370

> <PUBCHEM_SHAPE_MULTIPOLES>
105.87
2.28
1
0.81
0.23
0.08
0.05
0.05
0.45
-0.14
-0.11
0.11
0.03
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
190.8

> <PUBCHEM_SHAPE_VOLUME>
68.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM003264: Hydroxypropionic acid

Structure for CHEM003264: Hydroxypropionic acid