7965
  -OEChem-02070814262D

 20 20  0     0  0  0  0  0  0999 V2000
    2.8660    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
7965

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
46.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAHAAQAAAACCjBAAQAAABAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAIAgAAAAAAAEAAAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclohexanamine

> <PUBCHEM_IUPAC_CAS_NAME>
cyclohexanamine

> <PUBCHEM_IUPAC_NAME>
cyclohexanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclohexanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohexylamine

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H13N/c7-6-4-2-1-3-5-6/h6H,1-5,7H2

> <PUBCHEM_CACTVS_XLOGP>
1.3

> <PUBCHEM_EXACT_MASS>
99.104799

> <PUBCHEM_MOLECULAR_FORMULA>
C6H13N

> <PUBCHEM_MOLECULAR_WEIGHT>
99.17412

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)N

> <PUBCHEM_CACTVS_TPSA>
26

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
99.104799

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
26710075

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
MMDB

> <PUBCHEM_MMDB_MOLECULE_NAME>
ANL

> <PUBCHEM_EXT_DATASOURCE_REGID>
57156.2

> <PUBCHEM_SUBSTANCE_COMMENT>
PDB Accession Code 1PPA
The Crystal Structure Of A Lysine 49 Phospholipase A2 From The Venom Of The Cottonmouth Snake At 2.0 Angstroms Resolution
Hydrolase(Carboxylic Esterase)
The Crystal Structure Of A Lysine 49 Phospholipase A2 From The Venom Of The Cottonmouth Snake At 2.0 Angstroms Resolution Hydrolase(Carboxylic Esterase) Mol_id: 1; Molecule: Phospholipase A2; Chain: A; Ec: 3.1.1.4; Engineered: Yes

> <PUBCHEM_SUBSTANCE_SYNONYM>
ANL

> <PUBCHEM_XREF_EXT_ID>
57156.2

> <PUBCHEM_NCBI_MMDB_ID>
57156

> <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=57156

> <PUBCHEM_CID_ASSOCIATIONS>
7965  1

$$$$