8078
  -OEChem-12090815022D

 18 18  0     0  0  0  0  0  0999 V2000
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.4750    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  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
8078

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
15.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGAAAAAAACACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclohexane

> <PUBCHEM_IUPAC_CAS_NAME>
cyclohexane

> <PUBCHEM_IUPAC_NAME>
cyclohexane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclohexane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohexane

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2

> <PUBCHEM_CACTVS_XLOGP>
3.4

> <PUBCHEM_EXACT_MASS>
84.0939

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12

> <PUBCHEM_MOLECULAR_WEIGHT>
84.15948

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCCC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCCC1

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
84.0939

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
56385691

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
MMDB

> <PUBCHEM_MMDB_MOLECULE_NAME>
CHX

> <PUBCHEM_EXT_DATASOURCE_REGID>
68047.4

> <PUBCHEM_SUBSTANCE_COMMENT>
PDB Accession Code 3F5B
The Crystal Structure Of Aminoglycoside N(6') Acetyltransferase From Legionella Pneumophila Subsp. Pneumophila Str. Philadelphia 1.
Transferase
The Crystal Structure Of Aminoglycoside N(6') Acetyltransferase From Legionella Pneumophila Subsp. Pneumophila Str. Philadelphia 1. Apc60744, Aminoglycoside N(6')acetyltransferase, Legionella Pneumophila Subsp. Pneumophila, Structural Genomics, Psi-2, Protein Structure Initiative, Midwest Center For Structural Genomics, Mcsg Str. Philadelphia 1,, Transferase Mol_id: 1; Molecule: Aminoglycoside N(6')acetyltransferase; Chain: A; Engineered: Yes

> <PUBCHEM_SUBSTANCE_SYNONYM>
CHX

> <PUBCHEM_XREF_EXT_ID>
68047.4

> <PUBCHEM_NCBI_MMDB_ID>
68047

> <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=68047

> <PUBCHEM_CID_ASSOCIATIONS>
8078  1

$$$$