PC-Compounds ::= {
  {
    id {
      id cid 70615821
    },
    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,
        46,
        47,
        48,
        49
      },
      element {
        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,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        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,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26
      },
      aid2 {
        7,
        10,
        11,
        26,
        17,
        27,
        49,
        27,
        12,
        13,
        16,
        14,
        15,
        11,
        17,
        19,
        10,
        21,
        28,
        29,
        22,
        20,
        14,
        30,
        15,
        31,
        32,
        33,
        18,
        34,
        18,
        36,
        23,
        35,
        24,
        37,
        38,
        39,
        40,
        25,
        41,
        24,
        42,
        43,
        44,
        45,
        46,
        27,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 10,
        ltop 1,
        lbottom 9,
        right 22,
        rtop 25,
        rbottom 41,
        parity any,
        type planar
      },
      planar {
        left 16,
        ltop 6,
        lbottom 34,
        right 18,
        rtop 17,
        rbottom 36,
        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,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49
        },
        conformers {
          {
            x {
              { 111972, 10, -4 },
              { 5135, 10, -3 },
              { 6001, 10, -3 },
              { 25369, 10, -4 },
              { 3403, 10, -3 },
              { 85991, 10, -4 },
              { 103312, 10, -4 },
              { 68671, 10, -4 },
              { 120632, 10, -4 },
              { 111972, 10, -4 },
              { 6001, 10, -3 },
              { 85991, 10, -4 },
              { 94651, 10, -4 },
              { 94651, 10, -4 },
              { 103312, 10, -4 },
              { 77331, 10, -4 },
              { 68671, 10, -4 },
              { 77331, 10, -4 },
              { 77331, 10, -4 },
              { 6001, 10, -3 },
              { 120632, 10, -4 },
              { 103312, 10, -4 },
              { 77331, 10, -4 },
              { 68671, 10, -4 },
              { 103312, 10, -4 },
              { 4269, 10, -3 },
              { 3403, 10, -3 },
              { 122753, 10, -4 },
              { 126738, 10, -4 },
              { 80622, 10, -4 },
              { 94651, 10, -4 },
              { 94651, 10, -4 },
              { 108681, 10, -4 },
              { 71962, 10, -4 },
              { 827, 10, -2 },
              { 827, 10, -2 },
              { 54641, 10, -4 },
              { 126832, 10, -4 },
              { 120632, 10, -4 },
              { 114432, 10, -4 },
              { 97942, 10, -4 },
              { 827, 10, -2 },
              { 68671, 10, -4 },
              { 109512, 10, -4 },
              { 103312, 10, -4 },
              { 97112, 10, -4 },
              { 38705, 10, -4 },
              { 46675, 10, -4 },
              { 2, 10, 0 }
            },
            y {
              { 2, 10, 0 },
              { -25, 10, -1 },
              { -1, 10, 0 },
              { -3, 10, 0 },
              { -15, 10, -1 },
              { 5, 10, -1 },
              { 15, 10, -1 },
              { -25, 10, -1 },
              { 35, 10, -1 },
              { 3, 10, 0 },
              { -3, 10, 0 },
              { 15, 10, -1 },
              { -0, 10, 0 },
              { 2, 10, 0 },
              { 5, 10, -1 },
              { -0, 10, 0 },
              { -15, 10, -1 },
              { -1, 10, 0 },
              { -3, 10, 0 },
              { -4, 10, 0 },
              { 45, 10, -1 },
              { 35, 10, -1 },
              { -4, 10, 0 },
              { -45, 10, -1 },
              { 45, 10, -1 },
              { -3, 10, 0 },
              { -25, 10, -1 },
              { 29174, 10, -4 },
              { 36077, 10, -4 },
              { 181, 10, -2 },
              { -62, 10, -2 },
              { 262, 10, -2 },
              { 19, 10, -2 },
              { 31, 10, -2 },
              { -269, 10, -2 },
              { -131, 10, -2 },
              { -431, 10, -2 },
              { 45, 10, -1 },
              { 512, 10, -2 },
              { 45, 10, -1 },
              { 319, 10, -2 },
              { -431, 10, -2 },
              { -512, 10, -2 },
              { 45, 10, -1 },
              { 512, 10, -2 },
              { 45, 10, -1 },
              { -3475, 10, -3 },
              { -3475, 10, -3 },
              { -269, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                7,
                7,
                8,
                8,
                10,
                11,
                12,
                13,
                16,
                19,
                20,
                23
              },
              aid2 {
                12,
                13,
                14,
                15,
                11,
                19,
                22,
                20,
                14,
                15,
                18,
                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 { 543, 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 5
      },
      {
        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 1
      },
      {
        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 9
      },
      {
        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 '00000371E07838000000000000000000000000000000000000003060
00000000000000014000001A00000800000C04A09802320E800006008802A0D208020208002420
000888014608C80D263684351E823960A4E0110BA98788C8A08E20000000000800004000000000
100000000000000000'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-[2-[3-[4-(1-ethylprop-1-enoxy)phenyl]prop-2-enoyl]phenox
y]acetic 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-[2-[1-oxo-3-(4-pent-2-en-3-yloxyphenyl)prop-2-enyl]pheno
xy]acetic 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-[2-[3-(4-pent-2-en-3-yloxyphenyl)prop-2-enoyl]phenoxy]ac
etic 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-[2-[3-(4-pent-2-en-3-yloxyphenyl)prop-2-enoyl]phenoxy]ac
etic 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-[2-[3-(4-pent-2-en-3-yloxyphenyl)prop-2-enoyl]phenoxy]et
hanoic 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-[2-[3-[4-(1-ethylprop-1-enoxy)phenyl]acryloyl]phenoxy]ac
etic 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/C22H22O5/c1-3-17(4-2)27-18-12-9-16(10-13-18)11-14
-20(23)19-7-5-6-8-21(19)26-15-22(24)25/h3,5-14H,4,15H2,1-2H3,(H,24,25)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "MLMUCDDQIHOLMD-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 { 48, 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 "366.14672380"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C22H22O5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "366.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCC(=CC)OC1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2OCC(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCC(=CC)OC1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2OCC(=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 { 728, 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 "366.14672380"
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 0,
      bond-chiral-undef 2,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}