PC-Compounds ::= {
  {
    id {
      id cid 66232103
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        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,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11
      },
      aid2 {
        7,
        8,
        12,
        29,
        12,
        6,
        27,
        28,
        6,
        7,
        13,
        14,
        10,
        15,
        16,
        17,
        9,
        18,
        19,
        11,
        20,
        21,
        22,
        23,
        24,
        12,
        25,
        26
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 4,
        top 5,
        bottom 10,
        below 15,
        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
        },
        conformers {
          {
            x {
              { 6001, 10, -3 },
              { 103312, 10, -4 },
              { 94651, 10, -4 },
              { 25369, 10, -4 },
              { 4269, 10, -3 },
              { 3403, 10, -3 },
              { 5135, 10, -3 },
              { 68671, 10, -4 },
              { 77331, 10, -4 },
              { 3403, 10, -3 },
              { 85991, 10, -4 },
              { 94651, 10, -4 },
              { 46675, 10, -4 },
              { 38705, 10, -4 },
              { 3403, 10, -3 },
              { 47365, 10, -4 },
              { 55335, 10, -4 },
              { 64685, 10, -4 },
              { 72656, 10, -4 },
              { 81316, 10, -4 },
              { 73346, 10, -4 },
              { 2783, 10, -3 },
              { 3403, 10, -3 },
              { 4023, 10, -3 },
              { 82006, 10, -4 },
              { 89976, 10, -4 },
              { 2, 10, 0 },
              { 25369, 10, -4 },
              { 108681, 10, -4 }
            },
            y {
              { 25, 10, -2 },
              { -25, 10, -2 },
              { 125, 10, -2 },
              { 25, 10, -2 },
              { 25, 10, -2 },
              { -25, 10, -2 },
              { -25, 10, -2 },
              { -25, 10, -2 },
              { 25, 10, -2 },
              { -125, 10, -2 },
              { -25, 10, -2 },
              { 25, 10, -2 },
              { 7249, 10, -4 },
              { 7249, 10, -4 },
              { 37, 10, -2 },
              { -7249, 10, -4 },
              { -7249, 10, -4 },
              { -7249, 10, -4 },
              { -7249, 10, -4 },
              { 7249, 10, -4 },
              { 7249, 10, -4 },
              { -125, 10, -2 },
              { -187, 10, -2 },
              { -125, 10, -2 },
              { -7249, 10, -4 },
              { -7249, 10, -4 },
              { -6, 10, -2 },
              { 87, 10, -2 },
              { 6, 10, -2 }
            },
            style {
              annotation {
                wavy
              },
              aid1 {
                6
              },
              aid2 {
                4
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.05.21"
        },
        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 { 13, 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 2
      },
      {
        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 7
      },
      {
        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 '00000371E07230004000000000000000000000000000000000000000
00000000000000000000001E04100800000828C5C0048208004002080800009008000000000000
100000810000000000102000000040000410002000000000000000000000000000000000000000
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 "4-(3-aminobutylsulfanyl)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 "4-(3-aminobutylthio)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 "4-(3-aminobutylsulfanyl)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 "4-(3-aminobutylsulfanyl)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 "4-(3-azanylbutylsulfanyl)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 "4-(3-aminobutylthio)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/C8H17NO2S/c1-7(9)4-6-12-5-2-3-8(10)11/h7H,2-6,9H2
,1H3,(H,10,11)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "IVZIFGNNFUDFIX-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 { -17, 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 "191.09799996"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C8H17NO2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "191.29"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(CCSCCCC(=O)O)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(CCSCCCC(=O)O)N"
      },
      {
        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 { 886, 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 "191.09799996"
      }
    },
    count {
      heavy-atom 12,
      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
    }
  }
}