PC-Compounds ::= {
  {
    id {
      id cid 70588665
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        8,
        13,
        14,
        20,
        37,
        21,
        38,
        20,
        21,
        9,
        10,
        14,
        11,
        12,
        11,
        25,
        12,
        26,
        27,
        28,
        20,
        21,
        29,
        16,
        17,
        18,
        19,
        17,
        30,
        31,
        22,
        32,
        23,
        33,
        24,
        34,
        24,
        35,
        36
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 16,
        ltop 14,
        lbottom 30,
        right 17,
        rtop 15,
        rbottom 31,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 5135, 10, -3 },
              { 4269, 10, -3 },
              { 3403, 10, -3 },
              { 25369, 10, -4 },
              { 5135, 10, -3 },
              { 3403, 10, -3 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 6001, 10, -3 },
              { 4269, 10, -3 },
              { 6001, 10, -3 },
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 5135, 10, -3 },
              { 68671, 10, -4 },
              { 6001, 10, -3 },
              { 6001, 10, -3 },
              { 77331, 10, -4 },
              { 68671, 10, -4 },
              { 4269, 10, -3 },
              { 3403, 10, -3 },
              { 85991, 10, -4 },
              { 77331, 10, -4 },
              { 85991, 10, -4 },
              { 6538, 10, -3 },
              { 3732, 10, -3 },
              { 6538, 10, -3 },
              { 3732, 10, -3 },
              { 4269, 10, -3 },
              { 6538, 10, -3 },
              { 54641, 10, -4 },
              { 77331, 10, -4 },
              { 63301, 10, -4 },
              { 9136, 10, -3 },
              { 77331, 10, -4 },
              { 9136, 10, -3 },
              { 3403, 10, -3 },
              { 2, 10, 0 }
            },
            y {
              { -244, 10, -2 },
              { 206, 10, -2 },
              { -444, 10, -2 },
              { -294, 10, -2 },
              { -444, 10, -2 },
              { -144, 10, -2 },
              { 56, 10, -2 },
              { -144, 10, -2 },
              { 6, 10, -2 },
              { 6, 10, -2 },
              { -94, 10, -2 },
              { -94, 10, -2 },
              { -294, 10, -2 },
              { 156, 10, -2 },
              { 356, 10, -2 },
              { 206, 10, -2 },
              { 306, 10, -2 },
              { 306, 10, -2 },
              { 456, 10, -2 },
              { -394, 10, -2 },
              { -244, 10, -2 },
              { 356, 10, -2 },
              { 506, 10, -2 },
              { 456, 10, -2 },
              { 37, 10, -2 },
              { 37, 10, -2 },
              { -125, 10, -2 },
              { -125, 10, -2 },
              { -232, 10, -2 },
              { 175, 10, -2 },
              { 337, 10, -2 },
              { 244, 10, -2 },
              { 487, 10, -2 },
              { 325, 10, -2 },
              { 568, 10, -2 },
              { 487, 10, -2 },
              { -506, 10, -2 },
              { -263, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                8,
                8,
                9,
                10,
                15,
                15,
                16,
                18,
                19,
                22,
                23
              },
              aid2 {
                9,
                10,
                11,
                12,
                11,
                12,
                18,
                19,
                17,
                22,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 47, 10, 1 }
      },
      {
        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 6
      },
      {
        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 7
      },
      {
        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 '00000371C07838000000000000000000000000000000000000003060
00000000000000014000001A00000800000C14A09802300E800006008802A0D208020208002420
000888014608C80D26368C351E827920A5E0110BA98788CC80CE20000000000000004000000000
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 "2-[4-(3-phenylprop-2-enoyl)phenoxy]propanedioic acid"
      },
      {
        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-[4-(1-oxo-3-phenylprop-2-enyl)phenoxy]propanedioic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[4-(3-phenylprop-2-enoyl)phenoxy]propanedioic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[4-(3-phenylprop-2-enoyl)phenoxy]propanedioic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-[4-(3-phenylprop-2-enoyl)phenoxy]propanedioic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-(4-cinnamoylphenoxy)malonic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C18H14O6/c19-15(11-6-12-4-2-1-3-5-12)13-7-9-14(10
-8-13)24-16(17(20)21)18(22)23/h1-11,16H,(H,20,21)(H,22,23)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "DBHYRKCXDYDFTN-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 { 31, 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 "326.07903816"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C18H14O6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "326.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC=C(C=C1)C=CC(=O)C2=CC=C(C=C2)OC(C(=O)O)C(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC=C(C=C1)C=CC(=O)C2=CC=C(C=C2)OC(C(=O)O)C(=O)O"
      },
      {
        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 { 101, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "326.07903816"
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}