PC-Compounds ::= {
  {
    id {
      id cid 54676537
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        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
      },
      charge {
        {
          aid 5,
          value -1
        },
        {
          aid 7,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        14,
        18,
        12,
        40,
        14,
        17,
        7,
        7,
        22,
        9,
        10,
        11,
        27,
        12,
        14,
        17,
        28,
        29,
        15,
        16,
        13,
        18,
        21,
        19,
        30,
        20,
        31,
        23,
        24,
        22,
        32,
        22,
        33,
        25,
        34,
        35,
        36,
        37,
        26,
        38,
        26,
        39,
        41
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 9,
        top 10,
        bottom 11,
        below 27,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 4666, 10, -3 },
              { 4666, 10, -3 },
              { 63981, 10, -4 },
              { 81301, 10, -4 },
              { 107282, 10, -4 },
              { 98622, 10, -4 },
              { 98622, 10, -4 },
              { 63981, 10, -4 },
              { 55321, 10, -4 },
              { 63981, 10, -4 },
              { 72641, 10, -4 },
              { 4666, 10, -3 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 81301, 10, -4 },
              { 72641, 10, -4 },
              { 72641, 10, -4 },
              { 38, 10, -1 },
              { 89962, 10, -4 },
              { 81301, 10, -4 },
              { 29061, 10, -4 },
              { 89962, 10, -4 },
              { 72641, 10, -4 },
              { 29061, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 6935, 10, -3 },
              { 6186, 10, -3 },
              { 57875, 10, -4 },
              { 81301, 10, -4 },
              { 67272, 10, -4 },
              { 95331, 10, -4 },
              { 81301, 10, -4 },
              { 29132, 10, -4 },
              { 78841, 10, -4 },
              { 72641, 10, -4 },
              { 66441, 10, -4 },
              { 29132, 10, -4 },
              { 14643, 10, -4 },
              { 41291, 10, -4 },
              { 14643, 10, -4 }
            },
            y {
              { -175, 10, -2 },
              { 125, 10, -2 },
              { -175, 10, -2 },
              { 125, 10, -2 },
              { -125, 10, -2 },
              { -275, 10, -2 },
              { -175, 10, -2 },
              { 25, 10, -2 },
              { -25, 10, -2 },
              { 125, 10, -2 },
              { -25, 10, -2 },
              { 25, 10, -2 },
              { -25, 10, -2 },
              { -125, 10, -2 },
              { 25, 10, -2 },
              { -125, 10, -2 },
              { 175, 10, -2 },
              { -125, 10, -2 },
              { -25, 10, -2 },
              { -175, 10, -2 },
              { 2847, 10, -4 },
              { -125, 10, -2 },
              { 275, 10, -2 },
              { -17847, 10, -4 },
              { -2292, 10, -4 },
              { -12708, 10, -4 },
              { 56, 10, -2 },
              { 18326, 10, -4 },
              { 11423, 10, -4 },
              { 87, 10, -2 },
              { -156, 10, -2 },
              { 6, 10, -2 },
              { -237, 10, -2 },
              { 9046, 10, -4 },
              { 275, 10, -2 },
              { 337, 10, -2 },
              { 275, 10, -2 },
              { -24046, 10, -4 },
              { 829, 10, -4 },
              { 156, 10, -2 },
              { -15829, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                8,
                9,
                9,
                11,
                11,
                12,
                13,
                13,
                15,
                16,
                18,
                19,
                20,
                21,
                24,
                25
              },
              aid2 {
                14,
                18,
                10,
                12,
                14,
                15,
                16,
                13,
                18,
                21,
                19,
                20,
                24,
                22,
                22,
                25,
                26,
                26
              }
            }
          }
        }
      }
    },
    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 { 614, 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 6
      },
      {
        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 1
      },
      {
        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 '00000371C07A38000000000000000000000000000000000000003060
80000000000000814000001E00040800000D0C81980032CE801046008902A4D24B008208002022
00288801066CCA0C273284B19B827A20E5C01108F90798CEE0AE88000000000800001000000000
100000000000000000'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 "4-hydroxy-3-[1-(4-nitrophenyl)-3-oxo-butyl]chromen-2-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 "4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-1-benzopyran-2-
one"
      },
      {
        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 "4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-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 "4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-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 "3-[1-(4-nitrophenyl)-3-oxidanylidene-butyl]-4-oxidanyl-chr
omen-2-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 "4-hydroxy-3-[3-keto-1-(4-nitrophenyl)butyl]coumarin"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)2
5)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "VABCILAOYCMVPS-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 25, 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 "353.08993720"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C19H15NO6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "353.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=O)CC(C1=CC=C(C=C1)[N+](=O)[O-])C2=C(C3=CC=CC=C3OC2=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=O)CC(C1=CC=C(C=C1)[N+](=O)[O-])C2=C(C3=CC=CC=C3OC2=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 "2021.10.14"
        },
        value fval { 109, 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 "353.08993720"
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 9
    }
  }
}