PC-Compounds ::= {
  {
    id {
      id cid 53872469
    },
    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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        22
      },
      aid2 {
        23,
        45,
        23,
        4,
        5,
        24,
        25,
        6,
        26,
        27,
        7,
        28,
        29,
        8,
        30,
        31,
        8,
        9,
        10,
        11,
        32,
        12,
        33,
        12,
        13,
        34,
        14,
        15,
        16,
        35,
        36,
        37,
        38,
        17,
        18,
        19,
        22,
        21,
        39,
        20,
        40,
        21,
        23,
        41,
        42,
        43,
        44
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 13,
        ltop 11,
        lbottom 15,
        right 14,
        rtop 16,
        rbottom 35,
        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 {
              { 25369, 10, -4 },
              { 3403, 10, -3 },
              { 121312, 10, -4 },
              { 121312, 10, -4 },
              { 112251, 10, -4 },
              { 112251, 10, -4 },
              { 103312, 10, -4 },
              { 103312, 10, -4 },
              { 94651, 10, -4 },
              { 94651, 10, -4 },
              { 85991, 10, -4 },
              { 85991, 10, -4 },
              { 77331, 10, -4 },
              { 68671, 10, -4 },
              { 77331, 10, -4 },
              { 6001, 10, -3 },
              { 5135, 10, -3 },
              { 6001, 10, -3 },
              { 4269, 10, -3 },
              { 4269, 10, -3 },
              { 5135, 10, -3 },
              { 5135, 10, -3 },
              { 3403, 10, -3 },
              { 123402, 10, -4 },
              { 12742, 10, -3 },
              { 12742, 10, -3 },
              { 123402, 10, -4 },
              { 108205, 10, -4 },
              { 116187, 10, -4 },
              { 116187, 10, -4 },
              { 108205, 10, -4 },
              { 94651, 10, -4 },
              { 94651, 10, -4 },
              { 80622, 10, -4 },
              { 68671, 10, -4 },
              { 71131, 10, -4 },
              { 77331, 10, -4 },
              { 83531, 10, -4 },
              { 6538, 10, -3 },
              { 3732, 10, -3 },
              { 5135, 10, -3 },
              { 5755, 10, -3 },
              { 5135, 10, -3 },
              { 4515, 10, -3 },
              { 2, 10, 0 }
            },
            y {
              { -7673, 10, -4 },
              { -22673, 10, -4 },
              { 7119, 10, -4 },
              { 17535, 10, -4 },
              { 198, 10, -3 },
              { 22673, 10, -4 },
              { 7327, 10, -4 },
              { 17327, 10, -4 },
              { 2327, 10, -4 },
              { 22327, 10, -4 },
              { 7327, 10, -4 },
              { 17327, 10, -4 },
              { 2327, 10, -4 },
              { 7327, 10, -4 },
              { -7673, 10, -4 },
              { 2327, 10, -4 },
              { 7327, 10, -4 },
              { -7673, 10, -4 },
              { 2327, 10, -4 },
              { -7673, 10, -4 },
              { -12673, 10, -4 },
              { 17327, 10, -4 },
              { -12673, 10, -4 },
              { 1282, 10, -4 },
              { 8179, 10, -4 },
              { 16474, 10, -4 },
              { 23372, 10, -4 },
              { -2718, 10, -4 },
              { -281, 10, -3 },
              { 27464, 10, -4 },
              { 27371, 10, -4 },
              { -3873, 10, -4 },
              { 28527, 10, -4 },
              { 20427, 10, -4 },
              { 13527, 10, -4 },
              { -7673, 10, -4 },
              { -13873, 10, -4 },
              { -7673, 10, -4 },
              { -10773, 10, -4 },
              { 5427, 10, -4 },
              { -18873, 10, -4 },
              { 17327, 10, -4 },
              { 23527, 10, -4 },
              { 17327, 10, -4 },
              { -10773, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                8,
                9,
                10,
                11,
                13,
                16,
                16,
                17,
                18,
                19,
                20
              },
              aid2 {
                8,
                9,
                10,
                11,
                12,
                12,
                14,
                17,
                18,
                19,
                21,
                20,
                21
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.09.13"
        },
        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 { 453, 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 2
      },
      {
        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 3
      },
      {
        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 '00000371E07830000000000000000000000000000000000000003060
C0000000000000C14000001A00000800000C00809800320880000200880220D208000200002400
000888010008C808263280151080710024C00108998788C8F08EC0000200001000008000040000
200000000000000000'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-methyl-4-(2-tetralin-6-ylprop-1-enyl)benzoic 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-methyl-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en
yl]benzoic 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-methyl-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en
yl]benzoic 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-methyl-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en
yl]benzoic 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-methyl-4-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en
yl]benzoic 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-methyl-4-(2-tetralin-6-ylprop-1-enyl)benzoic 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/C21H22O2/c1-14(11-17-9-10-20(21(22)23)12-15(17)2)
18-8-7-16-5-3-4-6-19(16)13-18/h7-13H,3-6H2,1-2H3,(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 "HECUDDQWGDNZNF-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 { 61, 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 "306.161979940"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C21H22O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "306.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=C(C=CC(=C1)C(=O)O)C=C(C)C2=CC3=C(CCCC3)C=C2"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=C(C=CC(=C1)C(=O)O)C=C(C)C2=CC3=C(CCCC3)C=C2"
      },
      {
        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 { 373, 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 "306.161979940"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}