PC-Compound ::= {
  id {
    id cid 5287550
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20,
      21,
      22,
      23,
      24,
      25,
      26,
      27
    },
    element {
      p,
      o,
      o,
      o,
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      1,
      2,
      3,
      4,
      6,
      6,
      6,
      7,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      12,
      13,
      13,
      14,
      14,
      15
    },
    aid2 {
      2,
      3,
      4,
      5,
      12,
      26,
      27,
      10,
      11,
      22,
      8,
      9,
      16,
      17,
      10,
      18,
      19,
      11,
      13,
      20,
      21,
      12,
      14,
      15,
      23,
      15,
      24,
      25
    },
    order {
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single
    }
  },
  coords {
    {
      type {
        twod,
        computed,
        units-unknown
      },
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27
      },
      conformers {
        {
          x {
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 2, 10, 0 },
            { 3366, 10, -3 },
            { 2366, 10, -3 },
            { 5492, 10, -3 },
            { 5492, 10, -3 },
            { 63981, 10, -4 },
            { 45981, 10, -4 },
            { 63981, 10, -4 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 2866, 10, -3 },
            { 2866, 10, -3 },
            { 58856, 10, -4 },
            { 50874, 10, -4 },
            { 70089, 10, -4 },
            { 66071, 10, -4 },
            { 66071, 10, -4 },
            { 70089, 10, -4 },
            { 54848, 10, -4 },
            { 3732, 10, -3 },
            { 23291, 10, -4 },
            { 23291, 10, -4 },
            { 2, 10, 0 },
            { 3986, 10, -3 }
          },
          y {
            { -12073, 10, -4 },
            { -7073, 10, -4 },
            { -17073, 10, -4 },
            { -20734, 10, -4 },
            { -3413, 10, -4 },
            { 258, 10, -3 },
            { 23273, 10, -4 },
            { 18135, 10, -4 },
            { 17927, 10, -4 },
            { 7719, 10, -4 },
            { 7927, 10, -4 },
            { 2927, 10, -4 },
            { 22927, 10, -4 },
            { 7927, 10, -4 },
            { 17927, 10, -4 },
            { 28064, 10, -4 },
            { 27971, 10, -4 },
            { 17074, 10, -4 },
            { 23972, 10, -4 },
            { 1882, 10, -4 },
            { 8779, 10, -4 },
            { -362, 10, -3 },
            { 29127, 10, -4 },
            { 4827, 10, -4 },
            { 21027, 10, -4 },
            { -23273, 10, -4 },
            { -20734, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              9,
              9,
              11,
              12,
              13,
              14
            },
            aid2 {
              11,
              13,
              12,
              14,
              15,
              15
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2011.04.04"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 267, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 5
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 3
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value ival 2
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value binary '00000371C07238020000000000000000000000000000000000003C4000
000000000000B10000001E00100820000C0CC1980430C682C00110804224424080820000212000
0888800F4C880A2622C0919384300864D011D8C80790C0B00E0000010000021000000002000004
2000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.1.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "1,2,3,4-tetrahydroquinolin-8-yl dihydrogen phosphate"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "InChI=1S/C9H12NO4P/c11-15(12,13)14-8-5-1-3-7-4-2-6-10-9(7)8/
h1,3,5,10H,2,4,6H2,(H2,11,12,13)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.02.08"
      },
      value sval "NSJSAHCLJYVEDM-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2012.02.08"
      },
      value fval { 6, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 229050394, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value sval "C9H12NO4P"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 229169642, 10, -6 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1CC2=C(C(=CC=C2)OP(=O)(O)O)NC1"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value sval "C1CC2=C(C(=CC=C2)OP(=O)(O)O)NC1"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.396",
        software "Cactvs",
        source "xemistry.com",
        release "2012.02.08"
      },
      value fval { 788, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.02.08"
      },
      value fval { 229050394, 10, -6 }
    }
  },
  count {
    heavy-atom 15,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}