ContaminantDB: Showing structure for CHEM012457: Propanoic acid, 3-hydroxy-2-(hydroxymethyl)-2-me

78501
  -OEChem-10111910573D

19 18  0     0  0  0  0  0  0999 V2000
   -2.4284   -0.5728   -0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725   -0.4825   -0.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482    1.6477   -1.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494    1.7406    1.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080   -0.4659    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2337   -0.9977   -0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2848   -0.9281   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294   -1.0120    1.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350    1.0708    0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681   -0.6496   -1.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370   -2.0930   -0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3263   -2.0210   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -0.5317   -1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -0.7368    2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8711   -0.6127    2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042   -2.1050    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975    0.3909   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5934   -1.0214    0.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    2.6267   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78501

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
9
2
3
6
8
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
17 0.4
18 0.4
19 0.5
2 -0.68
3 -0.65
4 -0.57
5 0.06
6 0.28
7 0.28
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 8 hydrophobe
3 3 4 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000132A500000001

> <PUBCHEM_MMFF94_ENERGY>
18.6269

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.659

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17695387739207914195
137420 1 16121853498813568107
14128692 85 17630045107399388215
21040471 1 17115783874060770789
29004967 10 18343025518380069650
5084963 1 17107099433098008414
5943 1 17199431200965686330

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
2.07
1.68
1.21
0.1
0.83
0.3
-0.86
-0.36
-0.07
0.05
0
0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
306.496

> <PUBCHEM_SHAPE_VOLUME>
99.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012457: Propanoic acid, 3-hydroxy-2-(hydroxymethyl)-2-me

Structure for CHEM012457: Propanoic acid, 3-hydroxy-2-(hydroxymethyl)-2-me