PC-Compounds ::= {
  {
    id {
      id cid 82338
    },
    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,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48
      },
      element {
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30
      },
      aid2 {
        2,
        5,
        7,
        6,
        8,
        4,
        5,
        9,
        6,
        10,
        15,
        16,
        11,
        31,
        12,
        32,
        13,
        33,
        14,
        34,
        12,
        35,
        36,
        14,
        37,
        38,
        17,
        18,
        19,
        20,
        21,
        23,
        22,
        24,
        25,
        39,
        26,
        40,
        27,
        41,
        28,
        42,
        29,
        43,
        30,
        44,
        29,
        45,
        30,
        46,
        47,
        48
      },
      order {
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        triple,
        triple,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        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,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48
        },
        conformers {
          {
            x {
              { 38, 10, -1 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 4666, 10, -3 },
              { 29061, 10, -4 },
              { 29061, 10, -4 },
              { 6426, 10, -3 },
              { 6426, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 73321, 10, -4 },
              { 73321, 10, -4 },
              { 4666, 10, -3 },
              { 4666, 10, -3 },
              { 4666, 10, -3 },
              { 4666, 10, -3 },
              { 4666, 10, -3 },
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 38, 10, -1 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 55321, 10, -4 },
              { 38, 10, -1 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 4666, 10, -3 },
              { 29132, 10, -4 },
              { 29132, 10, -4 },
              { 64188, 10, -4 },
              { 64188, 10, -4 },
              { 14643, 10, -4 },
              { 14643, 10, -4 },
              { 78678, 10, -4 },
              { 78678, 10, -4 },
              { 6069, 10, -3 },
              { 32631, 10, -4 },
              { 32631, 10, -4 },
              { 6069, 10, -3 },
              { 6069, 10, -3 },
              { 32631, 10, -4 },
              { 32631, 10, -4 },
              { 6069, 10, -3 },
              { 4666, 10, -3 },
              { 4666, 10, -3 }
            },
            y {
              { -5, 10, -1 },
              { 5, 10, -1 },
              { -5, 10, -1 },
              { 5, 10, -1 },
              { -1, 10, 0 },
              { 1, 10, 0 },
              { -10347, 10, -4 },
              { 10347, 10, -4 },
              { -10347, 10, -4 },
              { 10347, 10, -4 },
              { -5208, 10, -4 },
              { 5208, 10, -4 },
              { -5208, 10, -4 },
              { 5208, 10, -4 },
              { -2, 10, 0 },
              { 2, 10, 0 },
              { -3, 10, 0 },
              { 3, 10, 0 },
              { -4, 10, 0 },
              { 4, 10, 0 },
              { -45, 10, -1 },
              { 45, 10, -1 },
              { -45, 10, -1 },
              { 45, 10, -1 },
              { -55, 10, -1 },
              { 55, 10, -1 },
              { -55, 10, -1 },
              { 55, 10, -1 },
              { -6, 10, 0 },
              { 6, 10, 0 },
              { -16546, 10, -4 },
              { 16546, 10, -4 },
              { -16546, 10, -4 },
              { 16546, 10, -4 },
              { -8329, 10, -4 },
              { 8329, 10, -4 },
              { -8329, 10, -4 },
              { 8329, 10, -4 },
              { -419, 10, -2 },
              { 419, 10, -2 },
              { -419, 10, -2 },
              { 419, 10, -2 },
              { -581, 10, -2 },
              { 581, 10, -2 },
              { -581, 10, -2 },
              { 581, 10, -2 },
              { -662, 10, -2 },
              { 662, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                1,
                2,
                2,
                3,
                3,
                3,
                4,
                4,
                7,
                8,
                9,
                10,
                11,
                13,
                19,
                19,
                20,
                20,
                21,
                22,
                23,
                24,
                25,
                26,
                27,
                28
              },
              aid2 {
                2,
                5,
                7,
                6,
                8,
                4,
                5,
                9,
                6,
                10,
                11,
                12,
                13,
                14,
                12,
                14,
                21,
                23,
                22,
                24,
                25,
                26,
                27,
                28,
                29,
                30,
                29,
                30
              }
            }
          }
        }
      }
    },
    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 { 605, 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 0
      },
      {
        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 '00000371E07800000000000000000000000000000000000000003060
C1830000000000C15400001800000000000C008018003000C0000000C012204200080200002000
000888000000880820228011108020002080000888070080C00EC0000200001000008000040000
200000000000000000'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 "9,10-bis(2-phenylethynyl)anthracene"
      },
      {
        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 "9,10-bis(2-phenylethynyl)anthracene"
      },
      {
        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 "9,10-bis(2-phenylethynyl)anthracene"
      },
      {
        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 "9,10-bis(2-phenylethynyl)anthracene"
      },
      {
        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 "9,10-bis(2-phenylethynyl)anthracene"
      },
      {
        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 "9,10-bis(2-phenylethynyl)anthracene"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C30H18/c1-3-11-23(12-4-1)19-21-29-25-15-7-9-17-27
(25)30(28-18-10-8-16-26(28)29)22-20-24-13-5-2-6-14-24/h1-18H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "ZHBOFZNNPZNWGB-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 { 85, 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 "378.140850574"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C30H18"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "378.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)C#CC2=C3C=CC=CC3=C(C4=CC=CC=C42)C#CC5=CC=CC=C5"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C(C=C1)C#CC2=C3C=CC=CC3=C(C4=CC=CC=C42)C#CC5=CC=CC=C5"
      },
      {
        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 { 0, 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 "378.140850574"
      }
    },
    count {
      heavy-atom 30,
      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
    }
  }
}