PC-Compounds ::= {
  {
    id {
      id cid 70291583
    },
    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,
        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,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        5,
        11,
        23,
        47,
        23,
        5,
        6,
        24,
        25,
        9,
        26,
        7,
        27,
        28,
        8,
        10,
        12,
        13,
        29,
        30,
        31,
        15,
        32,
        14,
        33,
        34,
        17,
        18,
        16,
        35,
        19,
        36,
        37,
        16,
        38,
        39,
        20,
        40,
        21,
        41,
        42,
        43,
        44,
        22,
        45,
        22,
        46,
        23
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 4,
        bottom 9,
        below 26,
        parity any,
        type tetrahedral
      }
    },
    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 {
              { 45981, 10, -4 },
              { 97942, 10, -4 },
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 89282, 10, -4 },
              { 54641, 10, -4 },
              { 80622, 10, -4 },
              { 3732, 10, -3 },
              { 89282, 10, -4 },
              { 97942, 10, -4 },
              { 2866, 10, -3 },
              { 89282, 10, -4 },
              { 97942, 10, -4 },
              { 97942, 10, -4 },
              { 80622, 10, -4 },
              { 2, 10, 0 },
              { 97942, 10, -4 },
              { 80622, 10, -4 },
              { 89282, 10, -4 },
              { 89282, 10, -4 },
              { 67287, 10, -4 },
              { 59316, 10, -4 },
              { 54641, 10, -4 },
              { 67976, 10, -4 },
              { 75947, 10, -4 },
              { 48441, 10, -4 },
              { 54641, 10, -4 },
              { 60841, 10, -4 },
              { 75252, 10, -4 },
              { 33335, 10, -4 },
              { 41306, 10, -4 },
              { 103312, 10, -4 },
              { 32646, 10, -4 },
              { 24675, 10, -4 },
              { 89282, 10, -4 },
              { 103312, 10, -4 },
              { 103312, 10, -4 },
              { 75252, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 },
              { 103312, 10, -4 },
              { 75252, 10, -4 },
              { 97942, 10, -4 }
            },
            y {
              { 206, 10, -2 },
              { -294, 10, -2 },
              { -294, 10, -2 },
              { 206, 10, -2 },
              { 156, 10, -2 },
              { 156, 10, -2 },
              { 206, 10, -2 },
              { 156, 10, -2 },
              { 56, 10, -2 },
              { 306, 10, -2 },
              { 156, 10, -2 },
              { 56, 10, -2 },
              { 206, 10, -2 },
              { 206, 10, -2 },
              { 356, 10, -2 },
              { 306, 10, -2 },
              { 6, 10, -2 },
              { 6, 10, -2 },
              { 156, 10, -2 },
              { -94, 10, -2 },
              { -94, 10, -2 },
              { -144, 10, -2 },
              { -244, 10, -2 },
              { 25349, 10, -4 },
              { 25349, 10, -4 },
              { 218, 10, -2 },
              { 1085, 10, -3 },
              { 1085, 10, -3 },
              { 56, 10, -2 },
              { -6, 10, -2 },
              { 56, 10, -2 },
              { 337, 10, -2 },
              { 1085, 10, -3 },
              { 1085, 10, -3 },
              { 175, 10, -2 },
              { 25349, 10, -4 },
              { 25349, 10, -4 },
              { 418, 10, -2 },
              { 337, 10, -2 },
              { 37, 10, -2 },
              { 37, 10, -2 },
              { 20969, 10, -4 },
              { 125, 10, -2 },
              { 10231, 10, -4 },
              { -125, 10, -2 },
              { -125, 10, -2 },
              { -356, 10, -2 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                7,
                7,
                8,
                10,
                12,
                12,
                13,
                15,
                17,
                18,
                20,
                21
              },
              aid2 {
                9,
                8,
                10,
                13,
                15,
                17,
                18,
                16,
                16,
                20,
                21,
                22,
                22
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 347, 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 3
      },
      {
        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 8
      },
      {
        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
00000000000000014000001A00000800000C14A09802320880000600880220D208000200002400
000888010008C808263280151082710024C00108998788C8F08EC0000000001000008000000000
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 "4-[2-(3-propoxybutyl)phenyl]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 "4-[2-(3-propoxybutyl)phenyl]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 "4-[2-(3-propoxybutyl)phenyl]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 "4-[2-(3-propoxybutyl)phenyl]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 "4-[2-(3-propoxybutyl)phenyl]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 "4-[2-(3-propoxybutyl)phenyl]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/C20H24O3/c1-3-14-23-15(2)8-9-16-6-4-5-7-19(16)17-
10-12-18(13-11-17)20(21)22/h4-7,10-13,15H,3,8-9,14H2,1-2H3,(H,21,22)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "TXIXJMDAGCMHBW-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 { 49, 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 "312.17254462"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C20H24O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "312.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCOC(C)CCC1=CC=CC=C1C2=CC=C(C=C2)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 "CCCOC(C)CCC1=CC=CC=C1C2=CC=C(C=C2)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 { 465, 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 "312.17254462"
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}