Showing structure for FDB022773 (2-Ethyl-2-Hydroxybutyric acid)

77199
  -OEChem-09032120133D

21 20  0     0  0  0  0  0  0999 V2000
   -0.0488   -0.8569   -1.3384 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    1.6804    1.1729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1510    1.7114   -1.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042   -0.4572    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234   -0.9904    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839   -1.0082    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0137    1.0710   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5905   -0.5783   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743   -0.5717    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2897   -2.0878    0.6119 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136   -0.6866    1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535   -2.1050    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3204   -0.7023    1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213    0.5079   -0.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4661   -1.0245    0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754   -0.9145   -1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4349   -1.0156    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6969    0.5152    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6057   -0.8966   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291   -1.8289   -1.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1584    2.6579    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 20  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  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
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 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
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
77199

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
12
5
11
9
10
8
7
6
16
4
14
13
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
2 -0.65
20 0.4
21 0.5
3 -0.57
4 0.34
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 8 hydrophobe
1 9 hydrophobe
3 2 3 7 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>
00012D8F00000001

> <PUBCHEM_MMFF94_ENERGY>
11.8542

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.595

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14321572348490004406
137420 1 13752969281777957611
20653091 64 18118702121310349987
21040471 1 17184193279938365865
29004967 10 18186803612134129682
5084963 1 17186698538773062970
5943 1 15094160746413840479

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
2.64
1.64
1.06
0.06
0.82
-0.09
-1.21
0.03
-0.02
0.09
0
0.17
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
313.966

> <PUBCHEM_SHAPE_VOLUME>
105

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI