995
  -OEChem-12090815112D

 24 26  0     0  0  0  0  0  0999 V2000
    3.8000   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421    0.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095    1.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.4219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9754   -0.0766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5456    2.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882    1.5891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
995

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
174

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAGAAAAAAADACAGAAwAMAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
phenanthrene

> <PUBCHEM_IUPAC_CAS_NAME>
phenanthrene

> <PUBCHEM_IUPAC_NAME>
phenanthrene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phenanthrene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
phenanthrene

> <PUBCHEM_NIST_INCHI>
InChI=1/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H

> <PUBCHEM_CACTVS_XLOGP>
4.6

> <PUBCHEM_EXACT_MASS>
178.07825

> <PUBCHEM_MOLECULAR_FORMULA>
C14H10

> <PUBCHEM_MOLECULAR_WEIGHT>
178.2292

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC3=CC=CC=C32

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CC3=CC=CC=C32

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
178.07825

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
17404096

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
MMDB

> <PUBCHEM_MMDB_MOLECULE_NAME>
PEY

> <PUBCHEM_EXT_DATASOURCE_REGID>
42266.10

> <PUBCHEM_SUBSTANCE_COMMENT>
PDB Accession Code 2HMK
Crystal Structure Of Naphthalene 1,2-Dioxygenase Bound To Phenanthrene
Oxidoreductase
Crystal Structure Of Naphthalene 1,2-Dioxygenase Bound To Phenanthrene Oxioreductase, Protien, Rieske Oxygenase Mol_id: 1; Molecule: Naphthalene 1,2-Dioxygenase Alpha Subunit; Chain: A; Synonym: Naphthalene 1,2-Dioxygenase Isp Alpha; Ec: 1.14.12.12; Engineered: Yes; Mutation: Yes; Mol_id: 2; Molecule: Naphthalene 1,2-Dioxygenase Beta Subunit; Chain: B; Synonym: Naphthalene 1,2-Dioxygenase Isp Beta; Ec: 1.14.12.12; Engineered: Yes

> <PUBCHEM_SUBSTANCE_SYNONYM>
PEY

> <PUBCHEM_XREF_EXT_ID>
42266.10

> <PUBCHEM_NCBI_MMDB_ID>
42266

> <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=42266

> <PUBCHEM_CID_ASSOCIATIONS>
995  1

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

$$$$