PC-Compounds ::= {
  {
    id {
      id cid 70634093
    },
    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
      },
      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,
        c,
        c,
        c,
        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,
        4,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25
      },
      aid2 {
        8,
        10,
        9,
        11,
        26,
        46,
        27,
        47,
        26,
        27,
        8,
        9,
        28,
        29,
        30,
        31,
        32,
        33,
        12,
        14,
        13,
        15,
        18,
        34,
        19,
        35,
        20,
        36,
        21,
        37,
        18,
        20,
        22,
        19,
        21,
        23,
        38,
        39,
        40,
        41,
        24,
        42,
        25,
        43,
        26,
        44,
        27,
        45
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 22,
        ltop 16,
        lbottom 42,
        right 24,
        rtop 26,
        rbottom 44,
        parity any,
        type planar
      },
      planar {
        left 23,
        ltop 17,
        lbottom 43,
        right 25,
        rtop 27,
        rbottom 45,
        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
        },
        conformers {
          {
            x {
              { 71962, 10, -4 },
              { 89282, 10, -4 },
              { 2866, 10, -3 },
              { 106603, 10, -4 },
              { 2, 10, 0 },
              { 89282, 10, -4 },
              { 80622, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 89282, 10, -4 },
              { 54641, 10, -4 },
              { 97942, 10, -4 },
              { 63301, 10, -4 },
              { 80622, 10, -4 },
              { 45981, 10, -4 },
              { 89282, 10, -4 },
              { 45981, 10, -4 },
              { 97942, 10, -4 },
              { 54641, 10, -4 },
              { 80622, 10, -4 },
              { 3732, 10, -3 },
              { 89282, 10, -4 },
              { 3732, 10, -3 },
              { 97942, 10, -4 },
              { 2866, 10, -3 },
              { 97942, 10, -4 },
              { 82742, 10, -4 },
              { 86728, 10, -4 },
              { 69841, 10, -4 },
              { 65856, 10, -4 },
              { 78501, 10, -4 },
              { 74516, 10, -4 },
              { 54641, 10, -4 },
              { 103312, 10, -4 },
              { 68671, 10, -4 },
              { 75252, 10, -4 },
              { 40611, 10, -4 },
              { 103312, 10, -4 },
              { 54641, 10, -4 },
              { 75252, 10, -4 },
              { 31951, 10, -4 },
              { 83913, 10, -4 },
              { 4269, 10, -3 },
              { 103312, 10, -4 },
              { 23291, 10, -4 },
              { 106603, 10, -4 }
            },
            y {
              { -2405, 10, -3 },
              { 595, 10, -3 },
              { -6905, 10, -3 },
              { 6595, 10, -3 },
              { -5405, 10, -3 },
              { 6595, 10, -3 },
              { -905, 10, -3 },
              { -1405, 10, -3 },
              { 95, 10, -3 },
              { -2905, 10, -3 },
              { 1595, 10, -3 },
              { -2405, 10, -3 },
              { 2095, 10, -3 },
              { -3905, 10, -3 },
              { 2095, 10, -3 },
              { -3905, 10, -3 },
              { 3595, 10, -3 },
              { -2905, 10, -3 },
              { 3095, 10, -3 },
              { -4405, 10, -3 },
              { 3095, 10, -3 },
              { -4405, 10, -3 },
              { 4595, 10, -3 },
              { -5405, 10, -3 },
              { 5095, 10, -3 },
              { -5905, 10, -3 },
              { 6095, 10, -3 },
              { -14876, 10, -4 },
              { -7973, 10, -4 },
              { -8224, 10, -4 },
              { -15127, 10, -4 },
              { 6776, 10, -4 },
              { -127, 10, -4 },
              { -1785, 10, -3 },
              { 1785, 10, -3 },
              { -4215, 10, -3 },
              { 1785, 10, -3 },
              { -2595, 10, -3 },
              { 3405, 10, -3 },
              { -5025, 10, -3 },
              { 3405, 10, -3 },
              { -4095, 10, -3 },
              { 4905, 10, -3 },
              { -5715, 10, -3 },
              { 4785, 10, -3 },
              { -7215, 10, -3 },
              { 7215, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                crossed
              },
              aid1 {
                10,
                10,
                11,
                11,
                12,
                13,
                14,
                15,
                16,
                16,
                17,
                17,
                22,
                23
              },
              aid2 {
                12,
                14,
                13,
                15,
                18,
                19,
                20,
                21,
                18,
                20,
                19,
                21,
                24,
                25
              }
            }
          }
        }
      }
    },
    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 { 465, 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 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 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
00000000000000014000001A00000800000C04A09802300E80000600880220D208000208002020
000888000608C80C262284311A823820A5C01108B98780C0000E20000000000000004000000000
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 "3-[4-[3-[4-(2-carboxyvinyl)phenoxy]propoxy]phenyl]prop-2-e
noic 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-[4-(2-carboxyethenyl)phenoxy]propoxy]phenyl]-2-pro
penoic 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-[4-(2-carboxyethenyl)phenoxy]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-[4-(2-carboxyethenyl)phenoxy]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-[4-(3-oxidanyl-3-oxidanylidene-prop-1-enyl)phenoxy
]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-[4-(2-carboxyvinyl)phenoxy]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/C21H20O6/c22-20(23)12-6-16-2-8-18(9-3-16)26-14-1-
15-27-19-10-4-17(5-11-19)7-13-21(24)25/h2-13H,1,14-15H2,(H,22,23)(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 "UWPRCUBWJGLHMM-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 { 38, 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 "368.12598835"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C21H20O6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "368.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC(=CC=C1C=CC(=O)O)OCCCOC2=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 "C1=CC(=CC=C1C=CC(=O)O)OCCCOC2=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 { 931, 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 "368.12598835"
      }
    },
    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
    }
  }
}