PC-Compounds ::= {
  {
    id {
      id cid 70495721
    },
    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,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        24
      },
      aid2 {
        8,
        10,
        11,
        17,
        25,
        49,
        25,
        6,
        7,
        26,
        27,
        8,
        12,
        14,
        28,
        29,
        13,
        10,
        11,
        30,
        31,
        32,
        33,
        34,
        35,
        15,
        36,
        16,
        37,
        38,
        39,
        40,
        16,
        41,
        42,
        18,
        19,
        21,
        43,
        22,
        44,
        21,
        22,
        23,
        45,
        46,
        24,
        47,
        25,
        48
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 23,
        ltop 20,
        lbottom 47,
        right 24,
        rtop 25,
        rbottom 48,
        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 {
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 115263, 10, -4 },
              { 123923, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 2, 10, 0 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 80622, 10, -4 },
              { 89282, 10, -4 },
              { 80622, 10, -4 },
              { 97942, 10, -4 },
              { 97942, 10, -4 },
              { 89282, 10, -4 },
              { 106603, 10, -4 },
              { 106603, 10, -4 },
              { 115263, 10, -4 },
              { 41306, 10, -4 },
              { 33335, 10, -4 },
              { 24675, 10, -4 },
              { 32646, 10, -4 },
              { 61181, 10, -4 },
              { 57196, 10, -4 },
              { 65422, 10, -4 },
              { 69407, 10, -4 },
              { 74082, 10, -4 },
              { 78067, 10, -4 },
              { 40611, 10, -4 },
              { 68671, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 54641, 10, -4 },
              { 68671, 10, -4 },
              { 89282, 10, -4 },
              { 75252, 10, -4 },
              { 103312, 10, -4 },
              { 89282, 10, -4 },
              { 111972, 10, -4 },
              { 101233, 10, -4 },
              { 120632, 10, -4 }
            },
            y {
              { -2405, 10, -3 },
              { 595, 10, -3 },
              { 5095, 10, -3 },
              { 3595, 10, -3 },
              { -3405, 10, -3 },
              { -3905, 10, -3 },
              { -3905, 10, -3 },
              { -3405, 10, -3 },
              { -905, 10, -3 },
              { -1905, 10, -3 },
              { -405, 10, -3 },
              { -4905, 10, -3 },
              { -3905, 10, -3 },
              { -3405, 10, -3 },
              { -5405, 10, -3 },
              { -4905, 10, -3 },
              { 1095, 10, -3 },
              { 595, 10, -3 },
              { 2095, 10, -3 },
              { 2095, 10, -3 },
              { 1095, 10, -3 },
              { 2595, 10, -3 },
              { 2595, 10, -3 },
              { 3595, 10, -3 },
              { 4095, 10, -3 },
              { -293, 10, -2 },
              { -293, 10, -2 },
              { -438, 10, -2 },
              { -438, 10, -2 },
              { -3224, 10, -4 },
              { -10127, 10, -4 },
              { -24876, 10, -4 },
              { -17973, 10, -4 },
              { -9876, 10, -4 },
              { -2973, 10, -4 },
              { -5215, 10, -3 },
              { -3595, 10, -3 },
              { -28681, 10, -4 },
              { -3095, 10, -3 },
              { -39419, 10, -4 },
              { -6025, 10, -3 },
              { -5215, 10, -3 },
              { -25, 10, -3 },
              { 2405, 10, -3 },
              { 785, 10, -3 },
              { 3215, 10, -3 },
              { 2285, 10, -3 },
              { 3905, 10, -3 },
              { 5405, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed
              },
              aid1 {
                6,
                6,
                8,
                12,
                13,
                15,
                17,
                17,
                18,
                19,
                20,
                20,
                23
              },
              aid2 {
                8,
                12,
                13,
                15,
                16,
                16,
                18,
                19,
                21,
                22,
                21,
                22,
                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 { 399, 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 10
      },
      {
        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
00000000000000014000001A00000800000C04A09802320E80000600880220D208000208002020
000888000608C80C262284311A823820A5C01108B98780C0A00E20000000000800004000000000
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 "3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic 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 "3-[4-[3-(2-propylphenoxy)propoxy]phenyl]-2-propenoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[4-[3-(2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[4-[3-(2-propylphenoxy)propoxy]phenyl]acrylic 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/C21H24O4/c1-2-6-18-7-3-4-8-20(18)25-16-5-15-24-19
-12-9-17(10-13-19)11-14-21(22)23/h3-4,7-14H,2,5-6,15-16H2,1H3,(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 "YYOMXUSLTMTEPJ-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 { 52, 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 "340.16745924"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C21H24O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "340.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCC1=CC=CC=C1OCCCOC2=CC=C(C=C2)C=CC(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCC1=CC=CC=C1OCCCOC2=CC=C(C=C2)C=CC(=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 { 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 "340.16745924"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}