PC-Compounds ::= {
  {
    id {
      id cid 68740
    },
    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
      },
      element {
        p,
        p,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        7,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        16
      },
      aid2 {
        4,
        5,
        8,
        12,
        6,
        7,
        9,
        12,
        12,
        19,
        22,
        23,
        24,
        25,
        13,
        14,
        15,
        15,
        16,
        13,
        17,
        18,
        16,
        20,
        21,
        26
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 312, 10, -2 },
              { 4486, 10, -3 },
              { 3486, 10, -3 },
              { 2254, 10, -3 },
              { 262, 10, -2 },
              { 4986, 10, -3 },
              { 5352, 10, -3 },
              { 29463, 10, -4 },
              { 4144, 10, -3 },
              { 4852, 10, -3 },
              { 5352, 10, -3 },
              { 3986, 10, -3 },
              { 4852, 10, -3 },
              { 4043, 10, -3 },
              { 56611, 10, -4 },
              { 4352, 10, -3 },
              { 50641, 10, -4 },
              { 54626, 10, -4 },
              { 3796, 10, -3 },
              { 34534, 10, -4 },
              { 62507, 10, -4 },
              { 2254, 10, -3 },
              { 2, 10, 0 },
              { 5606, 10, -3 },
              { 5889, 10, -3 },
              { 39876, 10, -4 }
            },
            y {
              { -11166, 10, -4 },
              { -14826, 10, -4 },
              { 2495, 10, -4 },
              { -16166, 10, -4 },
              { -2505, 10, -4 },
              { -23486, 10, -4 },
              { -9826, 10, -4 },
              { -21014, 10, -4 },
              { -24223, 10, -4 },
              { 8834, 10, -4 },
              { 24223, 10, -4 },
              { -6166, 10, -4 },
              { -1166, 10, -4 },
              { 14712, 10, -4 },
              { 14712, 10, -4 },
              { 24223, 10, -4 },
              { -6992, 10, -4 },
              { -89, 10, -4 },
              { 7864, 10, -4 },
              { 12796, 10, -4 },
              { 12796, 10, -4 },
              { -22366, 10, -4 },
              { -2505, 10, -4 },
              { -23486, 10, -4 },
              { -12926, 10, -4 },
              { 29239, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                10,
                10,
                11,
                11,
                14
              },
              aid2 {
                14,
                15,
                15,
                16,
                16
              }
            }
          }
        }
      }
    },
    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 { 327, 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 8
      },
      {
        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 5
      },
      {
        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 4
      },
      {
        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 '00000371C06338030000000000000000000000000001600000000000
00000000000000018000001E08000820000000C182042D90170C1210A0401027648000802D1112
A00940001830008248000008001000000800029000200000000000000000000000000000000000
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 "(1-hydroxy-2-imidazol-1-yl-1-phosphono-ethyl)phosphonic
 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 "[1-hydroxy-2-(1-imidazolyl)-1-phosphonoethyl]phosphonic
 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 "(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic 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 "(1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic 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-imidazol-1-yl-1-oxidanyl-1-phosphono-ethyl)phosphonic
 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 "(1-hydroxy-2-imidazol-1-yl-1-phosphono-ethyl)phosphonic
 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/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6
-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "XRASPMIURGNCCH-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 { -43, 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 "271.99632466"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C5H10N2O7P2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "272.09"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CN(C=N1)CC(O)(P(=O)(O)O)P(=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 "C1=CN(C=N1)CC(O)(P(=O)(O)O)P(=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 { 153, 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 "271.99632466"
      }
    },
    count {
      heavy-atom 16,
      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
    }
  }
}