1031
  -OEChem-02040816072D

 12 11  0     0  0  0  0  0  0999 V2000
    4.5981    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1031

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
7.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
propan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
propan-1-ol

> <PUBCHEM_IUPAC_NAME>
propan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propan-1-ol

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H8O/c1-2-3-4/h4H,2-3H2,1H3

> <PUBCHEM_CACTVS_XLOGP>
0.3

> <PUBCHEM_EXACT_MASS>
60.057515

> <PUBCHEM_MOLECULAR_FORMULA>
C3H8O

> <PUBCHEM_MOLECULAR_WEIGHT>
60.09502

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCO

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
60.057515

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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_SUBSTANCE_ID>
26702595

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
MMDB

> <PUBCHEM_MMDB_MOLECULE_NAME>
POL

> <PUBCHEM_EXT_DATASOURCE_REGID>
47903.3

> <PUBCHEM_SUBSTANCE_COMMENT>
PDB Accession Code 1AL4
Gramicidin D From Bacillus Brevis (N-Propanol Solvate)
Peptide Antibiotic
Gramicidin D From Bacillus Brevis (N-Propanol Solvate) Peptide Antibiotic Mol_id: 1; Molecule: Gramicidin D; Chain: A, B; Other_details: ValILE MICROHETEROGENEITY AT POSITION 1 IN Both Chains

> <PUBCHEM_SUBSTANCE_SYNONYM>
POL

> <PUBCHEM_XREF_EXT_ID>
47903.3

> <PUBCHEM_NCBI_MMDB_ID>
47903

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/MMDB/mmdb.shtml

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/mmdb/mmdbsrv.cgi?uid=47903

> <PUBCHEM_CID_ASSOCIATIONS>
1031  1

$$$$