PC-Compounds ::= {
  {
    id {
      id cid 63020488
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        15,
        15,
        15
      },
      aid2 {
        10,
        14,
        9,
        29,
        9,
        13,
        14,
        6,
        7,
        8,
        9,
        10,
        16,
        17,
        11,
        18,
        19,
        12,
        20,
        21,
        13,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        15,
        30,
        31,
        32
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 66582, 10, -4 },
              { 24608, 10, -4 },
              { 36197, 10, -4 },
              { 71582, 10, -4 },
              { 4155, 10, -3 },
              { 48981, 10, -4 },
              { 34858, 10, -4 },
              { 48241, 10, -4 },
              { 34118, 10, -4 },
              { 58492, 10, -4 },
              { 37948, 10, -4 },
              { 45151, 10, -4 },
              { 61582, 10, -4 },
              { 74672, 10, -4 },
              { 84182, 10, -4 },
              { 44095, 10, -4 },
              { 51892, 10, -4 },
              { 31041, 10, -4 },
              { 29384, 10, -4 },
              { 52058, 10, -4 },
              { 53715, 10, -4 },
              { 32052, 10, -4 },
              { 39864, 10, -4 },
              { 43845, 10, -4 },
              { 51047, 10, -4 },
              { 43235, 10, -4 },
              { 39254, 10, -4 },
              { 57937, 10, -4 },
              { 2, 10, 0 },
              { 82266, 10, -4 },
              { 90079, 10, -4 },
              { 86098, 10, -4 }
            },
            y {
              { -9479, 10, -4 },
              { 3601, 10, -4 },
              { 16473, 10, -4 },
              { 5909, 10, -4 },
              { 0, 10, 0 },
              { -6691, 10, -4 },
              { -7431, 10, -4 },
              { 7431, 10, -4 },
              { 6691, 10, -4 },
              { -3601, 10, -4 },
              { -16942, 10, -4 },
              { 16942, 10, -4 },
              { 5909, 10, -4 },
              { -3601, 10, -4 },
              { -6691, 10, -4 },
              { -10508, 10, -4 },
              { -12166, 10, -4 },
              { -2546, 10, -4 },
              { -10342, 10, -4 },
              { 2546, 10, -4 },
              { 10342, 10, -4 },
              { -18858, 10, -4 },
              { -22839, 10, -4 },
              { -15026, 10, -4 },
              { 18858, 10, -4 },
              { 22839, 10, -4 },
              { 15026, 10, -4 },
              { 10925, 10, -4 },
              { 775, 10, -3 },
              { -12588, 10, -4 },
              { -8607, 10, -4 },
              { -795, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                4,
                4,
                10
              },
              aid2 {
                10,
                14,
                13,
                14,
                13
              }
            }
          }
        }
      }
    },
    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 { 229, 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 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 5
      },
      {
        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 '00000371E07230004000000000000000000000000001600000000000
00000000000000018000001E04000800000E00C1D2042E8912081208AC0010F74C0000F0A07108
3840500D384008002012609100844000048000E040019811020F00000000000000000000000000
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 "2-ethyl-2-[(2-methylthiazol-5-yl)methyl]butanoic 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 "2-ethyl-2-[(2-methyl-5-thiazolyl)methyl]butanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]butanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]butanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]butanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-ethyl-2-[(2-methylthiazol-5-yl)methyl]butyric 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/C11H17NO2S/c1-4-11(5-2,10(13)14)6-9-7-12-8(3)15-9
/h7H,4-6H2,1-3H3,(H,13,14)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "WICQTPBIPYSBFB-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 { 28, 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 "227.09799996"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C11H17NO2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "227.33"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCC(CC)(CC1=CN=C(S1)C)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 "CCC(CC)(CC1=CN=C(S1)C)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 { 784, 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 "227.09799996"
      }
    },
    count {
      heavy-atom 15,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}