PC-Compounds ::= {
  {
    id {
      id cid 16103482
    },
    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
      },
      element {
        s,
        s,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        16
      },
      aid2 {
        12,
        13,
        11,
        16,
        17,
        33,
        17,
        6,
        7,
        18,
        19,
        8,
        20,
        21,
        9,
        22,
        23,
        10,
        24,
        25,
        11,
        12,
        14,
        26,
        27,
        13,
        17,
        15,
        28,
        29,
        30,
        16,
        31,
        32
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          33
        },
        conformers {
          {
            x {
              { 47078, 10, -4 },
              { 66051, 10, -4 },
              { 262, 10, -2 },
              { 262, 10, -2 },
              { 50679, 10, -4 },
              { 47589, 10, -4 },
              { 43988, 10, -4 },
              { 5428, 10, -3 },
              { 47078, 10, -4 },
              { 5119, 10, -3 },
              { 56588, 10, -4 },
              { 412, 10, -2 },
              { 56588, 10, -4 },
              { 57881, 10, -4 },
              { 66051, 10, -4 },
              { 71887, 10, -4 },
              { 312, 10, -2 },
              { 54496, 10, -4 },
              { 56153, 10, -4 },
              { 43772, 10, -4 },
              { 42114, 10, -4 },
              { 40171, 10, -4 },
              { 38513, 10, -4 },
              { 58097, 10, -4 },
              { 59754, 10, -4 },
              { 47373, 10, -4 },
              { 45716, 10, -4 },
              { 62489, 10, -4 },
              { 6203, 10, -3 },
              { 53274, 10, -4 },
              { 67977, 10, -4 },
              { 78087, 10, -4 },
              { 2, 10, 0 }
            },
            y {
              { -33218, 10, -4 },
              { -17081, 10, -4 },
              { -33788, 10, -4 },
              { -16468, 10, -4 },
              { -96, 10, -4 },
              { 9415, 10, -4 },
              { -7527, 10, -4 },
              { 16846, 10, -4 },
              { -17038, 10, -4 },
              { 26357, 10, -4 },
              { -20128, 10, -4 },
              { -25128, 10, -4 },
              { -30128, 10, -4 },
              { 33788, 10, -4 },
              { -33175, 10, -4 },
              { -25128, 10, -4 },
              { -25128, 10, -4 },
              { -4981, 10, -4 },
              { 2815, 10, -4 },
              { 143, 10, -2 },
              { 6504, 10, -4 },
              { -2642, 10, -4 },
              { -10438, 10, -4 },
              { 11961, 10, -4 },
              { 19757, 10, -4 },
              { 31242, 10, -4 },
              { 23446, 10, -4 },
              { 2964, 10, -3 },
              { 38396, 10, -4 },
              { 37937, 10, -4 },
              { -39068, 10, -4 },
              { -25128, 10, -4 },
              { -33788, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                2,
                2,
                9,
                9,
                11,
                13,
                15
              },
              aid2 {
                12,
                13,
                11,
                16,
                11,
                12,
                13,
                15,
                16
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.01.29"
        },
        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 { 27, 10, 1 }
      },
      {
        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 6
      },
      {
        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 '00000371E07030006000000000000000000000000001224000000000
0000000012000001F800001A04000800000C0084D800B209800002088C0220D208000300802408
104888190008C8082632A0141080710024C00128990788C8E08E00000000000000000000000000
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 "6-hexylthieno[3,2-b]thiophene-5-carboxylic 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 "6-hexyl-5-thieno[3,2-b]thiophenecarboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-hexylthieno[3,2-b]thiophene-5-carboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-hexylthieno[3,2-b]thiophene-5-carboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-hexylthieno[3,2-b]thiophene-5-carboxylic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-hexylthieno[3,2-b]thiophene-5-carboxylic 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/C13H16O2S2/c1-2-3-4-5-6-9-11-10(7-8-16-11)17-12(9
)13(14)15/h7-8H,2-6H2,1H3,(H,14,15)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "MUTOZPCYGLLBNK-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 { 55, 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 "268.05917210"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C13H16O2S2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "268.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCCCCC1=C(SC2=C1SC=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 "CCCCCCC1=C(SC2=C1SC=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 { 938, 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 "268.05917210"
      }
    },
    count {
      heavy-atom 17,
      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
    }
  }
}