1015
  -OEChem-12040710412D

 16 15  0     0  0  0  0  0  0999 V2000
    3.4030   -0.2685    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.7685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.2685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    0.0415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    1.1345    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  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1015

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
98.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBCOAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCCAAAADhgAYAAABAARAAQAAAAIAAAAAAAAAAAIAAAAACAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminoethyl dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
2-aminoethyl dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
2-aminoethyl dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-aminoethyl dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoethyl dihydrogen phosphate

> <PUBCHEM_NIST_INCHI>
InChI=1/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)/f/h4-5H

> <PUBCHEM_CACTVS_XLOGP>
-2.5

> <PUBCHEM_EXACT_MASS>
141.019094

> <PUBCHEM_MOLECULAR_FORMULA>
C2H8NO4P

> <PUBCHEM_MOLECULAR_WEIGHT>
141.062981

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(COP(=O)(O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(COP(=O)(O)O)N

> <PUBCHEM_CACTVS_TPSA>
92.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
141.019094

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
14719915

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
MMDB

> <PUBCHEM_MMDB_MOLECULE_NAME>
OPE

> <PUBCHEM_EXT_DATASOURCE_REGID>
41636.55

> <PUBCHEM_SUBSTANCE_COMMENT>
PDB Accession Code 2HIL
Structure Of The Neisseria Gonorrhoeae Type Iv Pilus Filament From X-Ray Crystallography And Electron Cryomicroscopy
Cell Adhesion
Structure Of The Neisseria Gonorrhoeae Type Iv Pilus Filament From X-Ray Crystallography And Electron Cryomicroscopy Type Iv Pili, Virulence Factors, Dna Binding Protein, Natural Transformation, Electron Cryomicroscopy, 3d Image Reconstruction, Antigenic Variation Mol_id: 1; Molecule: Fimbrial Protein; Chain: A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P, Q, R; Synonym: Pilin, Ms11 Antigen

> <PUBCHEM_SUBSTANCE_SYNONYM>
OPE

> <PUBCHEM_XREF_EXT_ID>
41636.55

> <PUBCHEM_NCBI_MMDB_ID>
41636

> <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=41636

> <PUBCHEM_CID_ASSOCIATIONS>
1015  1

$$$$