72
  -OEChem-12200711212D

 17 17  0     0  0  0  0  0  0999 V2000
    2.5369   -1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
72

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
157

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAwDoAAAgCIAiDSCAACAAAkIAAIiAEGiMgJJjKCFRKAcQEkwBEJmYfK7DTOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3,4-dihydroxybenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3,4-dihydroxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
3,4-dihydroxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,4-dihydroxybenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3,4-dihydroxybenzoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)/f/h10H

> <PUBCHEM_CACTVS_XLOGP>
1.3

> <PUBCHEM_EXACT_MASS>
154.026609

> <PUBCHEM_MOLECULAR_FORMULA>
C7H6O4

> <PUBCHEM_MOLECULAR_WEIGHT>
154.12014

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C(=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C(=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.026609

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
12

> <PUBCHEM_SUBSTANCE_ID>
26718657

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
MMDB

> <PUBCHEM_MMDB_MOLECULE_NAME>
DHB

> <PUBCHEM_EXT_DATASOURCE_REGID>
7143.20

> <PUBCHEM_SUBSTANCE_COMMENT>
PDB Accession Code 3PCA
Structure Of Protocatechuate 3,4-Dioxygenase Complexed With 3,4-Dihydroxybenzoate
Dioxygenase
Structure Of Protocatechuate 3,4-Dioxygenase Complexed With 3,4-Dihydroxybenzoate Dioxygenase, Iron, Nonheme, Metalloprotein, Oxidoreductase, Substrate Complex Mol_id: 1; Molecule: Protocatechuate 3,4-Dioxygenase; Chain: A, B, C, D, E, F; Ec: 1.13.11.3; Other_details: Entry Contains AlphaBETA 6-Mer; Mol_id: 2; Molecule: Protocatechuate 3,4-Dioxygenase; Chain: M, N, O, P, Q, R; Ec: 1.13.11.3; Other_details: Entry Contains AlphaBETA 6-Mer

> <PUBCHEM_SUBSTANCE_SYNONYM>
DHB

> <PUBCHEM_XREF_EXT_ID>
7143.20

> <PUBCHEM_NCBI_MMDB_ID>
7143

> <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=7143

> <PUBCHEM_CID_ASSOCIATIONS>
72  1

> <PUBCHEM_BONDANNOTATIONS>
5  6  8
5  8  8
6  7  8
7  9  8
8  10  8
9  10  8

$$$$