ContaminantDB: Showing structure for CHEM010436: 1-Propanol, 2-methoxy-

14846
  -OEChem-10101914333D

16 15  0     1  0  0  0  0  0999 V2000
   -0.6678    0.7498   -0.3316 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887    0.7665    0.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256   -0.3571    0.2994 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4080   -0.4318   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7991   -1.6258   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042    0.8984    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090   -0.1849    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9495   -1.2818    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -0.5061   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361   -2.5140    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7591   -1.6659    0.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082   -1.7014   -1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777    0.8158    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6697    0.1831   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421    1.8996   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    0.8232    1.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14846

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
16 0.4
2 -0.68
3 0.28
4 0.28
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000039FE00000004

> <PUBCHEM_MMFF94_ENERGY>
12.8803

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9509535876670750090
16714656 1 18410016571606163655
20096714 4 18337953381125583264
21040471 1 18409452448957774516
23552449 1 18196931286757208568
5943 1 9130734591743600307

> <PUBCHEM_SHAPE_MULTIPOLES>
111.74
2.44
1.42
0.63
0.25
0.53
-0.01
-0.99
-0.05
-0.35
0.01
-0.02
0.02
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
193.979

> <PUBCHEM_SHAPE_VOLUME>
75.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM010436: 1-Propanol, 2-methoxy-

Structure for CHEM010436: 1-Propanol, 2-methoxy-