PC-Compounds ::= {
  {
    id {
      id cid 4469805
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        10,
        17,
        15,
        20,
        11,
        12,
        8,
        9,
        14,
        7,
        9,
        10,
        8,
        11,
        12,
        13,
        24,
        25,
        15,
        16,
        26,
        27,
        28,
        29,
        30,
        31,
        16,
        32,
        18,
        19,
        21,
        33,
        22,
        34,
        35,
        36,
        37,
        23,
        38,
        23,
        39,
        40
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 76995, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 64103, 10, -4 },
              { 64103, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 69939, 10, -4 },
              { 6721, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 79939, 10, -4 },
              { 6721, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 80102, 10, -4 },
              { 73423, 10, -4 },
              { 89887, 10, -4 },
              { 2, 10, 0 },
              { 7653, 10, -3 },
              { 92993, 10, -4 },
              { 86315, 10, -4 },
              { 67004, 10, -4 },
              { 61072, 10, -4 },
              { 79939, 10, -4 },
              { 86139, 10, -4 },
              { 79939, 10, -4 },
              { 61317, 10, -4 },
              { 69136, 10, -4 },
              { 73103, 10, -4 },
              { 31951, 10, -4 },
              { 67356, 10, -4 },
              { 94027, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 },
              { 72389, 10, -4 },
              { 9906, 10, -3 },
              { 88241, 10, -4 }
            },
            y {
              { 555, 10, -3 },
              { -4065, 10, -4 },
              { 5935, 10, -4 },
              { -34065, 10, -4 },
              { -22112, 10, -4 },
              { -6018, 10, -4 },
              { -9065, 10, -4 },
              { -19065, 10, -4 },
              { -14065, 10, -4 },
              { 3487, 10, -4 },
              { -4065, 10, -4 },
              { -24065, 10, -4 },
              { -14065, 10, -4 },
              { -31618, 10, -4 },
              { -9065, 10, -4 },
              { -19065, 10, -4 },
              { 15055, 10, -4 },
              { 22498, 10, -4 },
              { 17117, 10, -4 },
              { -9065, 10, -4 },
              { 32003, 10, -4 },
              { 26622, 10, -4 },
              { 34065, 10, -4 },
              { 9684, 10, -4 },
              { 4361, 10, -4 },
              { -20265, 10, -4 },
              { -14065, 10, -4 },
              { -7865, 10, -4 },
              { -33544, 10, -4 },
              { -37511, 10, -4 },
              { -29692, 10, -4 },
              { -22165, 10, -4 },
              { 21219, 10, -4 },
              { 12502, 10, -4 },
              { -3696, 10, -4 },
              { -12165, 10, -4 },
              { -14434, 10, -4 },
              { 36618, 10, -4 },
              { 27901, 10, -4 },
              { 39958, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                7,
                17,
                17,
                18,
                19,
                21,
                22
              },
              aid2 {
                8,
                9,
                7,
                9,
                8,
                18,
                19,
                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 { 509, 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 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 '00000371E07A38000000000000000000000000000001600000003040
0000000000004001C000001E00000000000C0CA19E063286930C1400A803A47244028288202720
2008D821FE4CD80C267AC4B5BF8639A8E6C011C8E9C7BFFD0B1E80000000000000000000000000
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 "5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione"
      },
      {
        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 "5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione"
      },
      {
        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 "5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione"
      },
      {
        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 "5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione"
      },
      {
        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 "5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione"
      },
      {
        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 "5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-quinone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C18H17NO4/c1-11-13(10-23-12-7-5-4-6-8-12)16-17(19
(11)2)14(20)9-15(22-3)18(16)21/h4-9H,10H2,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "JRPJCFILHCLEJI-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 { 26, 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 "311.11575802"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C18H17NO4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "311.3"
      },
      {
        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(C2=C(N1C)C(=O)C=C(C2=O)OC)COC3=CC=CC=C3"
      },
      {
        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(C2=C(N1C)C(=O)C=C(C2=O)OC)COC3=CC=CC=C3"
      },
      {
        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 { 575, 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 "311.11575802"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}