PC-Compounds ::= {
  {
    id {
      id cid 345512
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        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,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        24
      },
      aid2 {
        5,
        9,
        13,
        24,
        15,
        6,
        10,
        19,
        11,
        17,
        18,
        7,
        8,
        9,
        12,
        13,
        15,
        16,
        14,
        20,
        12,
        25,
        26,
        16,
        15,
        21,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        22,
        37,
        23,
        38,
        23,
        39,
        40,
        41,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 46176, 10, -4 },
              { 28718, 10, -4 },
              { 37759, 10, -4 },
              { 6374, 10, -3 },
              { 55572, 10, -4 },
              { 5508, 10, -3 },
              { 5524, 10, -3 },
              { 46419, 10, -4 },
              { 4626, 10, -3 },
              { 6374, 10, -3 },
              { 64927, 10, -4 },
              { 6476, 10, -3 },
              { 37319, 10, -4 },
              { 5508, 10, -3 },
              { 46419, 10, -4 },
              { 37239, 10, -4 },
              { 60606, 10, -4 },
              { 50606, 10, -4 },
              { 724, 10, -2 },
              { 7284, 10, -3 },
              { 54919, 10, -4 },
              { 7292, 10, -3 },
              { 63899, 10, -4 },
              { 2, 10, 0 },
              { 70332, 10, -4 },
              { 70068, 10, -4 },
              { 31858, 10, -4 },
              { 55248, 10, -4 },
              { 63726, 10, -4 },
              { 65963, 10, -4 },
              { 45225, 10, -4 },
              { 47527, 10, -4 },
              { 55987, 10, -4 },
              { 693, 10, -2 },
              { 7777, 10, -3 },
              { 755, 10, -2 },
              { 78173, 10, -4 },
              { 49514, 10, -4 },
              { 78301, 10, -4 },
              { 63876, 10, -4 },
              { 16962, 10, -4 },
              { 14595, 10, -4 },
              { 23038, 10, -4 }
            },
            y {
              { -24065, 10, -4 },
              { 7508, 10, -4 },
              { 22477, 10, -4 },
              { 7477, 10, -4 },
              { -2949, 10, -3 },
              { 2477, 10, -4 },
              { -7938, 10, -4 },
              { 7477, 10, -4 },
              { -13216, 10, -4 },
              { 17477, 10, -4 },
              { -23993, 10, -4 },
              { -13144, 10, -4 },
              { 2409, 10, -4 },
              { 22477, 10, -4 },
              { 17477, 10, -4 },
              { -8007, 10, -4 },
              { -38131, 10, -4 },
              { -3817, 10, -3 },
              { 2477, 10, -4 },
              { 22546, 10, -4 },
              { 32892, 10, -4 },
              { 32962, 10, -4 },
              { 3817, 10, -3 },
              { 2609, 10, -4 },
              { -27031, 10, -4 },
              { -9941, 10, -4 },
              { -11087, 10, -4 },
              { -41252, 10, -4 },
              { -43488, 10, -4 },
              { -3501, 10, -3 },
              { -3509, 10, -3 },
              { -43551, 10, -4 },
              { -41249, 10, -4 },
              { -2892, 10, -4 },
              { -623, 10, -4 },
              { 7846, 10, -4 },
              { 19384, 10, -4 },
              { 3593, 10, -3 },
              { 36041, 10, -4 },
              { 4437, 10, -3 },
              { 8014, 10, -4 },
              { -429, 10, -4 },
              { -2796, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                6,
                6,
                7,
                8,
                8,
                9,
                10,
                10,
                13,
                14,
                14,
                20,
                21,
                22
              },
              aid2 {
                6,
                10,
                7,
                8,
                9,
                13,
                15,
                16,
                14,
                20,
                16,
                15,
                21,
                22,
                23,
                23
              }
            }
          }
        }
      }
    },
    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 { 543, 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 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 1
      },
      {
        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 '00000371E07A30000000000000000000000000000000000000003C60
81000000000000B14000001E00000000000C4C81980632C6830004008802A45240008208002522
000888010E6CC80C277EC4B59B8639E8E7E01DC8E9C798FCEFCE2000020A000A00004000041400
140000000000000000'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 "6-methoxy-3,3,12-trimethyl-pyrano[2,3-c]acridin-7-one"
      },
      {
        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 "6-methoxy-3,3,12-trimethyl-7-pyrano[2,3-c]acridinone"
      },
      {
        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 "6-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-7-one"
      },
      {
        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 "6-methoxy-3,3,12-trimethylpyrano[2,3-c]acridin-7-one"
      },
      {
        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 "6-methoxy-3,3,12-trimethyl-pyrano[2,3-c]acridin-7-one"
      },
      {
        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 "6-methoxy-3,3,12-trimethyl-pyran[2,3-c]acridin-7-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C20H19NO3/c1-20(2)10-9-13-15(24-20)11-16(23-4)17-
18(13)21(3)14-8-6-5-7-12(14)19(17)22/h5-11H,1-4H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "SMPZPKRDRQOOHT-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 37, 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 "321.13649347"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H19NO3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "321.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C"
      },
      {
        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 { 388, 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 "321.13649347"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}