PC-Compounds ::= {
  {
    id {
      id cid 70539950
    },
    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
      },
      element {
        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,
        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,
        5,
        6,
        7,
        8,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26
      },
      aid2 {
        9,
        31,
        9,
        32,
        13,
        21,
        11,
        20,
        23,
        21,
        23,
        9,
        10,
        11,
        27,
        12,
        14,
        28,
        15,
        13,
        29,
        14,
        30,
        16,
        17,
        18,
        33,
        19,
        34,
        20,
        35,
        20,
        36,
        22,
        24,
        37,
        25,
        38,
        39,
        26,
        40,
        41,
        42
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
          42
        },
        conformers {
          {
            x {
              { 102942, 10, -4 },
              { 92942, 10, -4 },
              { 115263, 10, -4 },
              { 80622, 10, -4 },
              { 45981, 10, -4 },
              { 106603, 10, -4 },
              { 3732, 10, -3 },
              { 89282, 10, -4 },
              { 97942, 10, -4 },
              { 89282, 10, -4 },
              { 80622, 10, -4 },
              { 106603, 10, -4 },
              { 106603, 10, -4 },
              { 97942, 10, -4 },
              { 71962, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 115263, 10, -4 },
              { 123923, 10, -4 },
              { 3732, 10, -3 },
              { 123923, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 89282, 10, -4 },
              { 83913, 10, -4 },
              { 111972, 10, -4 },
              { 97942, 10, -4 },
              { 109142, 10, -4 },
              { 96042, 10, -4 },
              { 77331, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 49272, 10, -4 },
              { 129292, 10, -4 },
              { 118554, 10, -4 },
              { 129292, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 14631, 10, -4 }
            },
            y {
              { 24145, 10, -4 },
              { 24145, 10, -4 },
              { -4515, 10, -4 },
              { 25485, 10, -4 },
              { -4515, 10, -4 },
              { -19515, 10, -4 },
              { 10485, 10, -4 },
              { 10485, 10, -4 },
              { 15485, 10, -4 },
              { 485, 10, -4 },
              { 15485, 10, -4 },
              { 10485, 10, -4 },
              { 485, 10, -4 },
              { -4515, 10, -4 },
              { 10485, 10, -4 },
              { 485, 10, -4 },
              { 15485, 10, -4 },
              { -4515, 10, -4 },
              { 10485, 10, -4 },
              { 485, 10, -4 },
              { -14515, 10, -4 },
              { -19515, 10, -4 },
              { 485, 10, -4 },
              { -29515, 10, -4 },
              { -4515, 10, -4 },
              { 485, 10, -4 },
              { 16685, 10, -4 },
              { -2615, 10, -4 },
              { 13585, 10, -4 },
              { -10715, 10, -4 },
              { 24145, 10, -4 },
              { 29515, 10, -4 },
              { -2615, 10, -4 },
              { 21685, 10, -4 },
              { -10715, 10, -4 },
              { 13585, 10, -4 },
              { -16415, 10, -4 },
              { -32615, 10, -4 },
              { -32615, 10, -4 },
              { -10715, 10, -4 },
              { 6685, 10, -4 },
              { -2615, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                15,
                15,
                16,
                17,
                18,
                19
              },
              aid2 {
                11,
                16,
                17,
                18,
                19,
                20,
                20
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 663, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 7
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 8
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371E07838000000000000000000000000000000000000003040
00000000000000010000001A00000800000D04809800300E800006008802A0D208000208002420
000888010608C80C263684351A827B20A4E01108B98788CCE0CE20000000000000004000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "[4-(6,6-dihydroxy-4-prop-2-enoyloxy-cyclohexa-2,4-diene-1-
carbonyl)phenyl] prop-2-enoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-propenoic acid
 [4-[[6,6-dihydroxy-4-(1-oxoprop-2-enoxy)-1-cyclohexa-2,4-dienyl]-oxomethyl]ph
enyl] ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "[4-(6,6-dihydroxy-4-prop-2-enoyloxycyclohexa-2,4-diene-1-c
arbonyl)phenyl] prop-2-enoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "[4-(6,6-dihydroxy-4-prop-2-enoyloxycyclohexa-2,4-diene-1-c
arbonyl)phenyl] prop-2-enoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "[4-[6,6-bis(oxidanyl)-4-prop-2-enoyloxy-cyclohexa-2,4-dien
-1-yl]carbonylphenyl] prop-2-enoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "acrylic acid
 [4-(4-acryloyloxy-6,6-dihydroxy-cyclohexa-2,4-diene-1-carbonyl)phenyl] ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C19H16O7/c1-3-16(20)25-13-7-5-12(6-8-13)18(22)15-
10-9-14(11-19(15,23)24)26-17(21)4-2/h3-11,15,23-24H,1-2H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "KXNPZNKIPFOQEL-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 23, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "356.08960285"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C19H16O7"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "356.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C=CC(=O)OC1=CC=C(C=C1)C(=O)C2C=CC(=CC2(O)O)OC(=O)C=C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C=CC(=O)OC1=CC=C(C=C1)C(=O)C2C=CC(=CC2(O)O)OC(=O)C=C"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 11, 10, 1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "356.08960285"
      }
    },
    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 -1
    }
  }
}