PC-Compounds ::= {
  {
    id {
      id cid 70600790
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        12,
        12,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        15
      },
      aid2 {
        6,
        12,
        11,
        23,
        11,
        15,
        29,
        7,
        8,
        11,
        7,
        9,
        16,
        10,
        17,
        10,
        18,
        19,
        20,
        21,
        22,
        14,
        24,
        25,
        26,
        15,
        27,
        28
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 14,
        ltop 13,
        lbottom 27,
        right 15,
        rtop 4,
        rbottom 28,
        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
        },
        conformers {
          {
            x {
              { 62, 10, -2 },
              { 32181, 10, -4 },
              { 1486, 10, -3 },
              { 5785, 10, -4 },
              { 23521, 10, -4 },
              { 1486, 10, -3 },
              { 1486, 10, -3 },
              { 32181, 10, -4 },
              { 23521, 10, -4 },
              { 32181, 10, -4 },
              { 23521, 10, -4 },
              { 62, 10, -2 },
              { 31765, 10, -4 },
              { 23105, 10, -4 },
              { 14445, 10, -4 },
              { 9491, 10, -4 },
              { 3755, 10, -3 },
              { 23521, 10, -4 },
              { 3755, 10, -3 },
              { 0, 10, 0 },
              { 62, 10, -2 },
              { 124, 10, -2 },
              { 32181, 10, -4 },
              { 28665, 10, -4 },
              { 37135, 10, -4 },
              { 34865, 10, -4 },
              { 23105, 10, -4 },
              { 14445, 10, -4 },
              { 415, 10, -4 }
            },
            y {
              { 162, 10, -2 },
              { 512, 10, -2 },
              { 512, 10, -2 },
              { 886, 10, -2 },
              { 362, 10, -2 },
              { 212, 10, -2 },
              { 312, 10, -2 },
              { 312, 10, -2 },
              { 162, 10, -2 },
              { 212, 10, -2 },
              { 462, 10, -2 },
              { 62, 10, -2 },
              { 836, 10, -2 },
              { 886, 10, -2 },
              { 836, 10, -2 },
              { 343, 10, -2 },
              { 343, 10, -2 },
              { 1, 10, 0 },
              { 181, 10, -2 },
              { 62, 10, -2 },
              { 0, 10, 0 },
              { 62, 10, -2 },
              { 574, 10, -2 },
              { 78231, 10, -4 },
              { 805, 10, -2 },
              { 88969, 10, -4 },
              { 948, 10, -2 },
              { 774, 10, -2 },
              { 855, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed
              },
              aid1 {
                5,
                5,
                6,
                6,
                8,
                9,
                14
              },
              aid2 {
                7,
                8,
                7,
                9,
                10,
                10,
                15
              }
            }
          }
        }
      }
    },
    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 { 167, 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 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 2
      },
      {
        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 '00000371C07038000000000000000000000000000000000000003000
00000000000000010000001A00000800000C04A09802320E80000600880220D208000208002420
000888010608C80C363284351A80712024C01108B987CAC8308E00000100000000000000020000
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-methoxybenzoic acid;prop-1-en-1-ol"
      },
      {
        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-methoxybenzoic acid;1-propen-1-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-methoxybenzoic acid;prop-1-en-1-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-methoxybenzoic acid;prop-1-en-1-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-methoxybenzoic acid;prop-1-en-1-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "m-anisic acid;prop-1-en-1-ol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C8H8O3.C3H6O/c1-11-7-4-2-3-6(5-7)8(9)10;1-2-3-4/h
2-5H,1H3,(H,9,10);2-4H,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "FGMBKZJRVWODTF-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 "210.08920892"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C11H14O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "210.23"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC=CO.COC1=CC=CC(=C1)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 "CC=CO.COC1=CC=CC(=C1)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 { 668, 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 "210.08920892"
      }
    },
    count {
      heavy-atom 15,
      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
    }
  }
}