PC-Compounds ::= {
  {
    id {
      id cid 70541466
    },
    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
      },
      element {
        o,
        o,
        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,
        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,
        6,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25
      },
      aid2 {
        12,
        23,
        11,
        34,
        16,
        38,
        15,
        26,
        44,
        27,
        45,
        26,
        27,
        11,
        12,
        16,
        11,
        13,
        15,
        14,
        14,
        28,
        29,
        17,
        30,
        31,
        18,
        19,
        20,
        32,
        21,
        33,
        22,
        35,
        22,
        36,
        37,
        39,
        40,
        41,
        25,
        26,
        42,
        27,
        43
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 24,
        ltop 26,
        lbottom 42,
        right 25,
        rtop 27,
        rbottom 43,
        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
        },
        conformers {
          {
            x {
              { 23426, 10, -4 },
              { 6106, 10, -4 },
              { 6106, 10, -4 },
              { 14766, 10, -4 },
              { 5738, 10, -4 },
              { 49039, 10, -4 },
              { 14398, 10, -4 },
              { 40379, 10, -4 },
              { 14766, 10, -4 },
              { 23426, 10, -4 },
              { 14766, 10, -4 },
              { 23426, 10, -4 },
              { 32087, 10, -4 },
              { 32087, 10, -4 },
              { 23426, 10, -4 },
              { 6106, 10, -4 },
              { 32087, 10, -4 },
              { 40747, 10, -4 },
              { 32087, 10, -4 },
              { 49407, 10, -4 },
              { 40747, 10, -4 },
              { 49407, 10, -4 },
              { 32087, 10, -4 },
              { 23058, 10, -4 },
              { 31718, 10, -4 },
              { 14398, 10, -4 },
              { 40379, 10, -4 },
              { 37456, 10, -4 },
              { 37456, 10, -4 },
              { 3985, 10, -4 },
              { 0, 10, 0 },
              { 40747, 10, -4 },
              { 26717, 10, -4 },
              { 736, 10, -4 },
              { 54776, 10, -4 },
              { 40747, 10, -4 },
              { 54776, 10, -4 },
              { 736, 10, -4 },
              { 28987, 10, -4 },
              { 37456, 10, -4 },
              { 35187, 10, -4 },
              { 23058, 10, -4 },
              { 31718, 10, -4 },
              { 368, 10, -4 },
              { 54408, 10, -4 }
            },
            y {
              { 10369, 10, -4 },
              { 40369, 10, -4 },
              { 10369, 10, -4 },
              { 55369, 10, -4 },
              { 111569, 10, -4 },
              { 106569, 10, -4 },
              { 96569, 10, -4 },
              { 121569, 10, -4 },
              { 25369, 10, -4 },
              { 40369, 10, -4 },
              { 35369, 10, -4 },
              { 20369, 10, -4 },
              { 35369, 10, -4 },
              { 25369, 10, -4 },
              { 50369, 10, -4 },
              { 20369, 10, -4 },
              { 55369, 10, -4 },
              { 50369, 10, -4 },
              { 65369, 10, -4 },
              { 55369, 10, -4 },
              { 70369, 10, -4 },
              { 65369, 10, -4 },
              { 5369, 10, -4 },
              { 111569, 10, -4 },
              { 106569, 10, -4 },
              { 106569, 10, -4 },
              { 111569, 10, -4 },
              { 38469, 10, -4 },
              { 22269, 10, -4 },
              { 26196, 10, -4 },
              { 19293, 10, -4 },
              { 44169, 10, -4 },
              { 68469, 10, -4 },
              { 37269, 10, -4 },
              { 52269, 10, -4 },
              { 76569, 10, -4 },
              { 68469, 10, -4 },
              { 7269, 10, -4 },
              { 0, 10, 0 },
              { 2269, 10, -4 },
              { 10739, 10, -4 },
              { 117769, 10, -4 },
              { 100369, 10, -4 },
              { 108469, 10, -4 },
              { 109669, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed
              },
              aid1 {
                9,
                9,
                10,
                10,
                12,
                13,
                17,
                17,
                18,
                19,
                20,
                21,
                24
              },
              aid2 {
                11,
                12,
                11,
                13,
                14,
                14,
                18,
                19,
                20,
                21,
                22,
                22,
                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 { 418, 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 8
      },
      {
        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 4
      },
      {
        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 6
      },
      {
        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 '00000371E0783C000000000000000000000000000000000000003060
00000000000000014000001A00000800000C04A09802320E800006008802A0D208000208002420
000888010608C80C373686351A80716025E01508B98788ECECCE20000208000800004000041000
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 "but-2-enedioic
 acid;[2-hydroxy-3-(hydroxymethyl)-4-methoxy-phenyl]-phenyl-methanone"
      },
      {
        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 "but-2-enedioic
 acid;[2-hydroxy-3-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "but-2-enedioic
 acid;[2-hydroxy-3-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "but-2-enedioic
 acid;[2-hydroxy-3-(hydroxymethyl)-4-methoxyphenyl]-phenylmethanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "but-2-enedioic
 acid;[3-(hydroxymethyl)-4-methoxy-2-oxidanyl-phenyl]-phenyl-methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "but-2-enedioic
 acid;(2-hydroxy-4-methoxy-3-methylol-phenyl)-phenyl-methanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C15H14O4.C4H4O4/c1-19-13-8-7-11(15(18)12(13)9-16)
14(17)10-5-3-2-4-6-10;5-3(6)1-2-4(7)8/h2-8,16,18H,9H2,1H3;1-2H,(H,5,6)(H,7,8)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "CBMCMARVWGWUBV-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "374.10016753"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C19H18O8"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "374.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC1=C(C(=C(C=C1)C(=O)C2=CC=CC=C2)O)CO.C(=CC(=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 "COC1=C(C(=C(C=C1)C(=O)C2=CC=CC=C2)O)CO.C(=CC(=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 { 141, 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 "374.10016753"
      }
    },
    count {
      heavy-atom 27,
      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 2,
      tautomers -1
    }
  }
}