PC-Compounds ::= {
  {
    id {
      id cid 70607239
    },
    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,
        31,
        32,
        33,
        34,
        35,
        36,
        37
      },
      element {
        p,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        3,
        3,
        4,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16
      },
      aid2 {
        2,
        4,
        5,
        10,
        17,
        36,
        37,
        7,
        10,
        18,
        19,
        11,
        12,
        9,
        13,
        20,
        21,
        14,
        22,
        23,
        24,
        25,
        15,
        26,
        16,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        17,
        34,
        17,
        35
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37
        },
        conformers {
          {
            x {
              { 8807, 10, -3 },
              { 79409, 10, -4 },
              { 70749, 10, -4 },
              { 8807, 10, -3 },
              { 9673, 10, -3 },
              { 70749, 10, -4 },
              { 70749, 10, -4 },
              { 1403, 10, -3 },
              { 2269, 10, -3 },
              { 79409, 10, -4 },
              { 62089, 10, -4 },
              { 79409, 10, -4 },
              { 5369, 10, -4 },
              { 3135, 10, -3 },
              { 62089, 10, -4 },
              { 79409, 10, -4 },
              { 70749, 10, -4 },
              { 68629, 10, -4 },
              { 64643, 10, -4 },
              { 10044, 10, -4 },
              { 18015, 10, -4 },
              { 26675, 10, -4 },
              { 18705, 10, -4 },
              { 8153, 10, -3 },
              { 85515, 10, -4 },
              { 5672, 10, -3 },
              { 84779, 10, -4 },
              { 8469, 10, -4 },
              { 0, 10, 0 },
              { 2269, 10, -4 },
              { 2825, 10, -3 },
              { 3672, 10, -3 },
              { 3445, 10, -3 },
              { 5672, 10, -3 },
              { 84779, 10, -4 },
              { 6538, 10, -3 },
              { 93439, 10, -4 }
            },
            y {
              { 631, 10, -2 },
              { 581, 10, -2 },
              { 31, 10, -2 },
              { 731, 10, -2 },
              { 581, 10, -2 },
              { 431, 10, -2 },
              { 331, 10, -2 },
              { 356, 10, -2 },
              { 406, 10, -2 },
              { 481, 10, -2 },
              { 281, 10, -2 },
              { 281, 10, -2 },
              { 406, 10, -2 },
              { 356, 10, -2 },
              { 181, 10, -2 },
              { 181, 10, -2 },
              { 131, 10, -2 },
              { 48926, 10, -4 },
              { 42023, 10, -4 },
              { 3085, 10, -3 },
              { 3085, 10, -3 },
              { 4535, 10, -3 },
              { 4535, 10, -3 },
              { 42274, 10, -4 },
              { 49177, 10, -4 },
              { 312, 10, -2 },
              { 312, 10, -2 },
              { 45969, 10, -4 },
              { 437, 10, -2 },
              { 35231, 10, -4 },
              { 30231, 10, -4 },
              { 325, 10, -2 },
              { 40969, 10, -4 },
              { 15, 10, -1 },
              { 15, 10, -1 },
              { 0, 10, 0 },
              { 762, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                11,
                12,
                15,
                16
              },
              aid2 {
                11,
                12,
                15,
                16,
                17,
                17
              }
            }
          }
        }
      }
    },
    charge 1,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 168, 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 "2021.05.07"
        },
        value ival 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 5
      },
      {
        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 "2021.05.07"
        },
        value binary '00000371E07038020000000000000000000000000000000000003000
00000000000000010000001A00000820000C04A098023206800003108042204200800200002020
0008880006088808262282111280700024C01108980780C0A00E20000000000000004000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "butane;hydroxy-[2-(4-hydroxyphenyl)ethoxy]-oxo-phosphonium"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "butane;hydroxy-[2-(4-hydroxyphenyl)ethoxy]-oxophosphonium"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "butane;hydroxy-[2-(4-hydroxyphenyl)ethoxy]-oxophosphanium"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "butane;hydroxy-[2-(4-hydroxyphenyl)ethoxy]-oxophosphanium"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "butane;2-(4-hydroxyphenyl)ethoxy-oxidanyl-oxidanylidene-ph
osphanium"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "hydroxy-[2-(4-hydroxyphenyl)ethoxy]-keto-phosphonium;n-but
ane"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C8H9O4P.C4H10/c9-8-3-1-7(2-4-8)5-6-12-13(10)11;1-
3-4-2/h1-4H,5-6H2,(H-,9,10,11);3-4H2,1-2H3/p+1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "KAGIDQYQSWNQAC-UHFFFAOYSA-O"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "259.10992111"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C12H20O4P+"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "259.26"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCCC.C1=CC(=CC=C1CCO[P+](=O)O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCCC.C1=CC(=CC=C1CCO[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 "2021.05.07"
        },
        value fval { 668, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "259.10992111"
      }
    },
    count {
      heavy-atom 17,
      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 2,
      tautomers -1
    }
  }
}