PC-Compounds ::= {
  {
    id {
      id cid 70583888
    },
    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 {
        cl,
        p,
        o,
        o,
        o,
        c,
        c,
        c,
        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
      },
      charge {
        {
          aid 2,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        4,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20
      },
      aid2 {
        20,
        3,
        4,
        5,
        8,
        9,
        10,
        12,
        18,
        11,
        13,
        19,
        14,
        16,
        15,
        17,
        14,
        21,
        15,
        22,
        16,
        23,
        17,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37
        },
        conformers {
          {
            x {
              { 827, 10, -2 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 2269, 10, -3 },
              { 3135, 10, -3 },
              { 1403, 10, -3 },
              { 48671, 10, -4 },
              { 1403, 10, -3 },
              { 3135, 10, -3 },
              { 2269, 10, -3 },
              { 48671, 10, -4 },
              { 5369, 10, -4 },
              { 4001, 10, -3 },
              { 2269, 10, -3 },
              { 4001, 10, -3 },
              { 5369, 10, -4 },
              { 3135, 10, -3 },
              { 1403, 10, -3 },
              { 57331, 10, -4 },
              { 927, 10, -2 },
              { 28059, 10, -4 },
              { 5404, 10, -3 },
              { 0, 10, 0 },
              { 4001, 10, -3 },
              { 28059, 10, -4 },
              { 4001, 10, -3 },
              { 0, 10, 0 },
              { 25981, 10, -4 },
              { 783, 10, -3 },
              { 1403, 10, -3 },
              { 2023, 10, -3 },
              { 60431, 10, -4 },
              { 627, 10, -2 },
              { 54231, 10, -4 },
              { 927, 10, -2 },
              { 989, 10, -2 },
              { 927, 10, -2 }
            },
            y {
              { 437, 10, -2 },
              { 512, 10, -2 },
              { 462, 10, -2 },
              { 612, 10, -2 },
              { 462, 10, -2 },
              { 162, 10, -2 },
              { 762, 10, -2 },
              { 362, 10, -2 },
              { 662, 10, -2 },
              { 212, 10, -2 },
              { 662, 10, -2 },
              { 212, 10, -2 },
              { 812, 10, -2 },
              { 312, 10, -2 },
              { 612, 10, -2 },
              { 312, 10, -2 },
              { 762, 10, -2 },
              { 62, 10, -2 },
              { 812, 10, -2 },
              { 437, 10, -2 },
              { 181, 10, -2 },
              { 631, 10, -2 },
              { 181, 10, -2 },
              { 874, 10, -2 },
              { 343, 10, -2 },
              { 55, 10, -1 },
              { 343, 10, -2 },
              { 793, 10, -2 },
              { 62, 10, -2 },
              { 0, 10, 0 },
              { 62, 10, -2 },
              { 75831, 10, -4 },
              { 843, 10, -2 },
              { 86569, 10, -4 },
              { 375, 10, -2 },
              { 437, 10, -2 },
              { 499, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                7,
                7,
                8,
                8,
                9,
                9,
                10,
                11,
                12,
                13
              },
              aid2 {
                10,
                12,
                11,
                13,
                14,
                16,
                15,
                17,
                14,
                15,
                16,
                17
              }
            }
          }
        }
      }
    },
    charge 1,
    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 { 242, 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 3
      },
      {
        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 0
      },
      {
        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 '00000371E07030020400000000000000000000000000000000003060
00000000000000014000001A02000020000C048098403206800001108042204200800200002020
0008880006088808262280111280300024C01108880780C0000E20000000000000004000000000
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 "bis(4-methylphenoxy)-oxo-phosphonium;chloromethane"
      },
      {
        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 "bis(4-methylphenoxy)-oxophosphonium;chloromethane"
      },
      {
        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 "bis(4-methylphenoxy)-oxophosphanium;chloromethane"
      },
      {
        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 "bis(4-methylphenoxy)-oxophosphanium;chloromethane"
      },
      {
        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 "bis(4-methylphenoxy)-oxidanylidene-phosphanium;chloranylme
thane"
      },
      {
        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 "chloromethane;keto-bis(4-methylphenoxy)phosphonium"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C14H14O3P.CH3Cl/c1-11-3-7-13(8-4-11)16-18(15)17-1
4-9-5-12(2)6-10-14;1-2/h3-10H,1-2H3;1H3/q+1;"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "XIKKNAOAOQRJTP-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "311.0603841"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C15H17ClO3P+"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "311.72"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC=C(C=C1)O[P+](=O)OC2=CC=C(C=C2)C.CCl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC=C(C=C1)O[P+](=O)OC2=CC=C(C=C2)C.CCl"
      },
      {
        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 { 355, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "311.0603841"
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}