PC-Compounds ::= {
  {
    id {
      id cid 422
    },
    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,
        28,
        29,
        30
      },
      element {
        p,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        10,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16
      },
      aid2 {
        5,
        9,
        10,
        11,
        12,
        24,
        13,
        25,
        14,
        26,
        16,
        15,
        27,
        17,
        28,
        17,
        29,
        30,
        13,
        14,
        18,
        15,
        19,
        16,
        20,
        17,
        21,
        22,
        23
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 2,
        top 13,
        bottom 14,
        below 18,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 3,
        top 12,
        bottom 15,
        below 19,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 4,
        top 12,
        bottom 16,
        below 20,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 6,
        top 13,
        bottom 17,
        below 21,
        parity any,
        type tetrahedral
      }
    },
    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,
          28,
          29,
          30
        },
        conformers {
          {
            x {
              { 94651, 10, -4 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 68671, 10, -4 },
              { 85991, 10, -4 },
              { 4269, 10, -3 },
              { 25369, 10, -4 },
              { 3403, 10, -3 },
              { 103312, 10, -4 },
              { 99651, 10, -4 },
              { 89651, 10, -4 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 68671, 10, -4 },
              { 4269, 10, -3 },
              { 77331, 10, -4 },
              { 3403, 10, -3 },
              { 6538, 10, -3 },
              { 5672, 10, -3 },
              { 63301, 10, -4 },
              { 48059, 10, -4 },
              { 81316, 10, -4 },
              { 73346, 10, -4 },
              { 6538, 10, -3 },
              { 45981, 10, -4 },
              { 7404, 10, -3 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 108681, 10, -4 },
              { 96551, 10, -4 }
            },
            y {
              { 25, 10, -2 },
              { 125, 10, -2 },
              { -125, 10, -2 },
              { -125, 10, -2 },
              { -25, 10, -2 },
              { 125, 10, -2 },
              { 25, 10, -2 },
              { -125, 10, -2 },
              { 75, 10, -2 },
              { -616, 10, -3 },
              { 1116, 10, -3 },
              { 25, 10, -2 },
              { -25, 10, -2 },
              { -25, 10, -2 },
              { 25, 10, -2 },
              { 25, 10, -2 },
              { -25, 10, -2 },
              { 56, 10, -2 },
              { -56, 10, -2 },
              { -56, 10, -2 },
              { 56, 10, -2 },
              { 7249, 10, -4 },
              { 7249, 10, -4 },
              { 156, 10, -2 },
              { -156, 10, -2 },
              { -156, 10, -2 },
              { 156, 10, -2 },
              { -6, 10, -2 },
              { 44, 10, -2 },
              { -1153, 10, -3 }
            },
            style {
              annotation {
                wavy,
                wavy,
                wavy,
                wavy
              },
              aid1 {
                12,
                13,
                14,
                15
              },
              aid2 {
                2,
                3,
                4,
                6
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 299, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 10
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 7
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 7
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value binary '00000371C0603C020000000000000000000000000000000000000000
00000000000000000000001A00000820000814A080020008000003100840009008820000000000
00000001400000011016000000004000052000010001CA6C044000000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2,3,4,5-tetrahydroxy-6-phosphonooxyhexanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2,3,4,5-tetrakis(oxidanyl)-6-phosphonooxy-hexanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11
)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "BIRSGZKFKXLSJQ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { -45, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "276.02463360"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C6H13O10P"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "276.14"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C(C(C(C(C(C(=O)O)O)O)O)O)OP(=O)(O)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 185, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "276.02463360"
      }
    },
    count {
      heavy-atom 17,
      atom-chiral 4,
      atom-chiral-def 0,
      atom-chiral-undef 4,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}