PC-Compounds ::= {
  {
    id {
      id cid 70478751
    },
    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,
        50,
        51,
        52,
        53,
        54
      },
      element {
        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,
        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,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        23,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        11,
        13,
        17,
        48,
        22,
        23,
        22,
        6,
        7,
        25,
        26,
        8,
        27,
        28,
        9,
        29,
        30,
        10,
        31,
        32,
        11,
        33,
        34,
        12,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        15,
        16,
        17,
        18,
        19,
        18,
        42,
        19,
        43,
        20,
        44,
        45,
        46,
        21,
        47,
        22,
        49,
        24,
        50,
        51,
        52,
        53,
        54
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 17,
        above 2,
        top 14,
        bottom 20,
        below 44,
        parity any,
        type tetrahedral
      },
      planar {
        left 20,
        ltop 17,
        lbottom 47,
        right 21,
        rtop 22,
        rbottom 49,
        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,
          50,
          51,
          52,
          53,
          54
        },
        conformers {
          {
            x {
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 2, 10, 0 },
              { 45981, 10, -4 },
              { 2, 10, 0 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 80622, 10, -4 },
              { 39441, 10, -4 },
              { 43426, 10, -4 },
              { 2654, 10, -3 },
              { 22554, 10, -4 },
              { 352, 10, -2 },
              { 31215, 10, -4 },
              { 30781, 10, -4 },
              { 34766, 10, -4 },
              { 48101, 10, -4 },
              { 52087, 10, -4 },
              { 1788, 10, -3 },
              { 13894, 10, -4 },
              { 4386, 10, -3 },
              { 39875, 10, -4 },
              { 138, 10, -2 },
              { 2, 10, 0 },
              { 262, 10, -2 },
              { 68671, 10, -4 },
              { 40611, 10, -4 },
              { 54641, 10, -4 },
              { 68671, 10, -4 },
              { 40611, 10, -4 },
              { 68671, 10, -4 },
              { 45981, 10, -4 },
              { 57932, 10, -4 },
              { 82742, 10, -4 },
              { 86728, 10, -4 },
              { 86822, 10, -4 },
              { 80622, 10, -4 },
              { 74422, 10, -4 }
            },
            y {
              { -125, 10, -2 },
              { 325, 10, -2 },
              { 575, 10, -2 },
              { 425, 10, -2 },
              { -425, 10, -2 },
              { -475, 10, -2 },
              { -325, 10, -2 },
              { -575, 10, -2 },
              { -275, 10, -2 },
              { -625, 10, -2 },
              { -175, 10, -2 },
              { -725, 10, -2 },
              { -25, 10, -2 },
              { 175, 10, -2 },
              { 25, 10, -2 },
              { 25, 10, -2 },
              { 275, 10, -2 },
              { 125, 10, -2 },
              { 125, 10, -2 },
              { 325, 10, -2 },
              { 425, 10, -2 },
              { 475, 10, -2 },
              { 625, 10, -2 },
              { 725, 10, -2 },
              { -48326, 10, -4 },
              { -41423, 10, -4 },
              { -41674, 10, -4 },
              { -48577, 10, -4 },
              { -26674, 10, -4 },
              { -33577, 10, -4 },
              { -63326, 10, -4 },
              { -56423, 10, -4 },
              { -33326, 10, -4 },
              { -26423, 10, -4 },
              { -56674, 10, -4 },
              { -63577, 10, -4 },
              { -11674, 10, -4 },
              { -18577, 10, -4 },
              { -725, 10, -2 },
              { -787, 10, -2 },
              { -725, 10, -2 },
              { -6, 10, -2 },
              { -6, 10, -2 },
              { 337, 10, -2 },
              { 156, 10, -2 },
              { 156, 10, -2 },
              { 294, 10, -2 },
              { 387, 10, -2 },
              { 456, 10, -2 },
              { 56674, 10, -4 },
              { 63577, 10, -4 },
              { 725, 10, -2 },
              { 787, 10, -2 },
              { 725, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                crossed
              },
              aid1 {
                13,
                13,
                14,
                14,
                15,
                16,
                17,
                20
              },
              aid2 {
                15,
                16,
                18,
                19,
                18,
                19,
                2,
                21
              }
            }
          }
        }
      }
    },
    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 { 346, 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 4
      },
      {
        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 13
      },
      {
        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 '00000371E07838000000000000000000000000000000000000003000
00000000000000010000001A00000800000C14A09802320E80000600880220D208000208002020
000888000608C80C362284311A827820A4C01108B98780E0AC0E20000000000000004000000000
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 "ethyl 4-hydroxy-4-(4-octoxyphenyl)but-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 "4-hydroxy-4-(4-octoxyphenyl)-2-butenoic acid ethyl ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "ethyl 4-hydroxy-4-(4-octoxyphenyl)but-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 "ethyl 4-hydroxy-4-(4-octoxyphenyl)but-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 "ethyl 4-(4-octoxyphenyl)-4-oxidanyl-but-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 "4-hydroxy-4-(4-octoxyphenyl)but-2-enoic acid ethyl 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/C20H30O4/c1-3-5-6-7-8-9-16-24-18-12-10-17(11-13-1
8)19(21)14-15-20(22)23-4-2/h10-15,19,21H,3-9,16H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "PZXZVNGYKPETPC-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 { 51, 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 "334.21440943"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C20H30O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "334.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCCCCCOC1=CC=C(C=C1)C(C=CC(=O)OCC)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCCCCCOC1=CC=C(C=C1)C(C=CC(=O)OCC)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 { 558, 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 "334.21440943"
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}