Livestock Metabolome Database: Showing structure for LMDB00416 (Benzyl alcohol)

244
  -OEChem-09032120343D

16 16  0     0  0  0  0  0  0999 V2000
    2.7427    0.0002   -0.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5758   -0.0002    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447   -0.0001    0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110    1.2079    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111   -1.2082    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4847    1.2081   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4848   -1.2079   -0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1715    0.0002   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    0.8799    1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3501   -0.8828    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133    2.1555    0.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130   -2.1559    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194    2.1486   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198   -2.1484   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410    0.0003   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709    0.7034   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
244

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.4
2 -0.14
3 0.42
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
000000F400000001

> <PUBCHEM_MMFF94_ENERGY>
18.7456

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
15310529 11 16732976518407068417
16714656 1 18410576184216904725
18185500 45 18261101989336378835
20645464 45 17916850405191731970
21040471 1 18267012856562888449
23552423 10 18188207581251275778
29004967 10 16343701045279990650
369184 2 18412252939581138634
5084963 1 18272369775913199944

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
3.06
1.36
0.71
1.48
0
0.01
0
0.45
-0.56
-0.03
0.19
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
324.495

> <PUBCHEM_SHAPE_VOLUME>
92.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for LMDB00416 (Benzyl alcohol)

Structure for LMDB00416 (Benzyl alcohol)