PC-Compounds ::= {
  {
    id {
      id cid 66830862
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        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
      },
      charge {
        {
          aid 4,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18
      },
      aid2 {
        10,
        11,
        14,
        36,
        14,
        6,
        9,
        10,
        6,
        7,
        19,
        20,
        21,
        22,
        8,
        23,
        24,
        12,
        14,
        25,
        11,
        13,
        15,
        16,
        26,
        27,
        28,
        17,
        29,
        30,
        31,
        32,
        18,
        33,
        18,
        34,
        35
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 7,
        top 12,
        bottom 14,
        below 25,
        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
        },
        conformers {
          {
            x {
              { 46783, 10, -4 },
              { 85458, 10, -4 },
              { 68994, 10, -4 },
              { 46783, 10, -4 },
              { 59674, 10, -4 },
              { 49889, 10, -4 },
              { 62781, 10, -4 },
              { 72566, 10, -4 },
              { 3732, 10, -3 },
              { 52619, 10, -4 },
              { 3732, 10, -3 },
              { 79244, 10, -4 },
              { 2866, 10, -3 },
              { 75673, 10, -4 },
              { 62619, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 5988, 10, -3 },
              { 65812, 10, -4 },
              { 49684, 10, -4 },
              { 43751, 10, -4 },
              { 62575, 10, -4 },
              { 56643, 10, -4 },
              { 7064, 10, -3 },
              { 7463, 10, -3 },
              { 83385, 10, -4 },
              { 83859, 10, -4 },
              { 2866, 10, -3 },
              { 62619, 10, -4 },
              { 68819, 10, -4 },
              { 62619, 10, -4 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 87384, 10, -4 }
            },
            y {
              { -27369, 10, -4 },
              { 23428, 10, -4 },
              { 28809, 10, -4 },
              { -11274, 10, -4 },
              { 293, 10, -4 },
              { -1769, 10, -4 },
              { 9799, 10, -4 },
              { 11861, 10, -4 },
              { -14321, 10, -4 },
              { -19321, 10, -4 },
              { -24321, 10, -4 },
              { 4418, 10, -4 },
              { -9321, 10, -4 },
              { 21366, 10, -4 },
              { -19321, 10, -4 },
              { -29321, 10, -4 },
              { -14321, 10, -4 },
              { -24321, 10, -4 },
              { -5903, 10, -4 },
              { -58, 10, -3 },
              { 4428, 10, -4 },
              { -895, 10, -4 },
              { 15995, 10, -4 },
              { 10672, 10, -4 },
              { 5968, 10, -4 },
              { 277, 10, -4 },
              { -197, 10, -4 },
              { 8558, 10, -4 },
              { -3121, 10, -4 },
              { -25521, 10, -4 },
              { -19321, 10, -4 },
              { -13121, 10, -4 },
              { -35521, 10, -4 },
              { -11221, 10, -4 },
              { -27421, 10, -4 },
              { 29321, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                4,
                4,
                8,
                9,
                9,
                11,
                13,
                16,
                17
              },
              aid2 {
                10,
                11,
                9,
                10,
                12,
                11,
                13,
                16,
                17,
                18,
                18
              }
            }
          }
        }
      }
    },
    charge 1,
    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 "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 298, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 3
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 5
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value binary '00000371E07230004000000000000000000000000001600000003000
0000000000005801F000001E04000800000D08C1D60432C9B30C1208AC0124F24C0083F0A0610A
3848D83D3864980820B2E09191846008648000E8C8079811020C00000000000001000000000000
000200000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-methyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic
 acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-methyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic
 acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-methyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic
 acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-methyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic
 acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-methyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic
 acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "2-methyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)valeric
 acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C14H17NO2S/c1-10(14(16)17)6-5-9-15-11(2)18-13-8-4
-3-7-12(13)15/h3-4,7-8,10H,5-6,9H2,1-2H3/p+1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "GJJOOMQKSKYJDR-UHFFFAOYSA-O"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 36, 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 "264.10582499"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C14H18NO2S+"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "264.37"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=[N+](C2=CC=CC=C2S1)CCCC(C)C(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=[N+](C2=CC=CC=C2S1)CCCC(C)C(=O)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 694, 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 "264.10582499"
      }
    },
    count {
      heavy-atom 18,
      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
    }
  }
}