PC-Compounds ::= {
  {
    id {
      id cid 40200
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        16,
        17,
        18,
        18,
        18,
        20,
        20,
        22,
        22,
        23,
        24,
        25,
        25,
        26,
        27,
        28,
        29,
        29,
        29
      },
      aid2 {
        15,
        39,
        16,
        40,
        22,
        28,
        19,
        21,
        24,
        41,
        23,
        26,
        42,
        28,
        11,
        13,
        23,
        30,
        15,
        16,
        14,
        15,
        19,
        22,
        31,
        32,
        17,
        21,
        17,
        33,
        19,
        20,
        24,
        21,
        25,
        34,
        35,
        36,
        27,
        26,
        37,
        27,
        38,
        29,
        43,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 11,
        top 13,
        bottom 23,
        below 30,
        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,
          42,
          43,
          44,
          45
        },
        conformers {
          {
            x {
              { 78167, 10, -4 },
              { 95984, 10, -4 },
              { 104548, 10, -4 },
              { 60682, 10, -4 },
              { 60682, 10, -4 },
              { 43198, 10, -4 },
              { 113304, 10, -4 },
              { 25381, 10, -4 },
              { 121868, 10, -4 },
              { 95984, 10, -4 },
              { 87343, 10, -4 },
              { 69343, 10, -4 },
              { 95945, 10, -4 },
              { 69343, 10, -4 },
              { 78282, 10, -4 },
              { 87343, 10, -4 },
              { 78282, 10, -4 },
              { 52022, 10, -4 },
              { 60682, 10, -4 },
              { 52022, 10, -4 },
              { 60682, 10, -4 },
              { 104586, 10, -4 },
              { 104663, 10, -4 },
              { 43083, 10, -4 },
              { 43083, 10, -4 },
              { 34022, 10, -4 },
              { 34022, 10, -4 },
              { 113189, 10, -4 },
              { 11315, 10, -3 },
              { 96008, 10, -4 },
              { 93802, 10, -4 },
              { 89844, 10, -4 },
              { 7821, 10, -3 },
              { 106729, 10, -4 },
              { 110688, 10, -4 },
              { 104687, 10, -4 },
              { 43154, 10, -4 },
              { 28665, 10, -4 },
              { 835, 10, -2 },
              { 9596, 10, -3 },
              { 37865, 10, -4 },
              { 2, 10, 0 },
              { 11935, 10, -3 },
              { 113126, 10, -4 },
              { 10695, 10, -3 }
            },
            y {
              { 5192, 10, -4 },
              { -25396, 10, -4 },
              { 20121, 10, -4 },
              { 4846, 10, -4 },
              { -35154, 10, -4 },
              { 5192, 10, -4 },
              { -4846, 10, -4 },
              { -25396, 10, -4 },
              { 20188, 10, -4 },
              { -4912, 10, -4 },
              { -9946, 10, -4 },
              { -10154, 10, -4 },
              { 5087, 10, -4 },
              { -20154, 10, -4 },
              { -4807, 10, -4 },
              { -20362, 10, -4 },
              { -25501, 10, -4 },
              { -10154, 10, -4 },
              { -5154, 10, -4 },
              { -20154, 10, -4 },
              { -25154, 10, -4 },
              { 10121, 10, -4 },
              { -9879, 10, -4 },
              { -4807, 10, -4 },
              { -25501, 10, -4 },
              { -20362, 10, -4 },
              { -9946, 10, -4 },
              { 25154, 10, -4 },
              { 35154, 10, -4 },
              { -11112, 10, -4 },
              { 10905, 10, -4 },
              { 3987, 10, -4 },
              { -317, 10, -2 },
              { 4303, 10, -4 },
              { 11221, 10, -4 },
              { -16079, 10, -4 },
              { -317, 10, -2 },
              { -6825, 10, -4 },
              { 8354, 10, -4 },
              { -31595, 10, -4 },
              { 8354, 10, -4 },
              { -22316, 10, -4 },
              { 35178, 10, -4 },
              { 41354, 10, -4 },
              { 3513, 10, -3 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                10,
                11,
                11,
                12,
                12,
                14,
                16,
                18,
                18,
                20,
                24,
                25,
                26
              },
              aid2 {
                13,
                15,
                16,
                14,
                15,
                17,
                17,
                20,
                24,
                25,
                27,
                26,
                27
              }
            }
          }
        }
      }
    },
    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 { 677, 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 9
      },
      {
        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 4
      },
      {
        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 6
      },
      {
        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 '00000371E0783C000000000000000000000000000000000000003060
C0000000000000C14000001A00000800000D04A09802320E800006008802A8D288000200002420
000088010608C808273682151282714025E0150899878BECFCCEE000030800180000C000061000
300000000000000000'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-oxo-3-(1,3,6,8-tetrahydroxy-9,10-dioxo-2-anthryl)butyl]
 acetate"
      },
      {
        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 "acetic acid
 [4-oxo-3-(1,3,6,8-tetrahydroxy-9,10-dioxo-2-anthracenyl)butyl] ester"
      },
      {
        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-oxo-3-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)bu
tyl] acetate"
      },
      {
        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-oxo-3-(1,3,6,8-tetrahydroxy-9,10-dioxoanthracen-2-yl)bu
tyl] acetate"
      },
      {
        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 "[4-oxidanylidene-3-[1,3,6,8-tetrakis(oxidanyl)-9,10-bis(ox
idanylidene)anthracen-2-yl]butyl] ethanoate"
      },
      {
        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 "acetic acid
 [4-keto-3-(1,3,6,8-tetrahydroxy-9,10-diketo-2-anthryl)butyl] ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C20H16O9/c1-8(22)29-3-2-9(7-21)15-14(25)6-12-17(1
9(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-7,9,23-25,27H,2-3H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "YTGNIIJMSNZCOG-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 { 17, 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 "400.07943208"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C20H16O9"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "400.3"
      },
      {
        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)OCCC(C=O)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)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)OCCC(C=O)C1=C(C=C2C(=C1O)C(=O)C3=C(C2=O)C=C(C=C3O)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 { 158, 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 "400.07943208"
      }
    },
    count {
      heavy-atom 29,
      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 -1
    }
  }
}