PC-Compounds ::= {
  {
    id {
      id cid 57399161
    },
    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 {
        cl,
        s,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        5,
        5,
        5,
        6,
        7,
        7,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21
      },
      aid2 {
        22,
        3,
        4,
        9,
        17,
        6,
        10,
        15,
        8,
        8,
        15,
        11,
        12,
        13,
        14,
        13,
        23,
        14,
        24,
        25,
        26,
        16,
        18,
        19,
        27,
        28,
        29,
        20,
        30,
        21,
        31,
        22,
        32,
        22,
        33
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          33
        },
        conformers {
          {
            x {
              { 76132, 10, -4 },
              { 3, 10, 0 },
              { 2, 10, 0 },
              { 4, 10, 0 },
              { 3, 10, 0 },
              { 2191, 10, -3 },
              { 35, 10, -1 },
              { 25, 10, -1 },
              { 3, 10, 0 },
              { 3, 10, 0 },
              { 2134, 10, -3 },
              { 3866, 10, -3 },
              { 2134, 10, -3 },
              { 3866, 10, -3 },
              { 3809, 10, -3 },
              { 47601, 10, -4 },
              { 3, 10, 0 },
              { 4968, 10, -3 },
              { 55032, 10, -4 },
              { 5919, 10, -3 },
              { 64543, 10, -4 },
              { 66622, 10, -4 },
              { 1597, 10, -3 },
              { 4403, 10, -3 },
              { 1597, 10, -3 },
              { 4403, 10, -3 },
              { 238, 10, -2 },
              { 3, 10, 0 },
              { 362, 10, -2 },
              { 45072, 10, -4 },
              { 53743, 10, -4 },
              { 6048, 10, -3 },
              { 6915, 10, -3 }
            },
            y {
              { 10823, 10, -4 },
              { -22694, 10, -4 },
              { -22694, 10, -4 },
              { -22694, 10, -4 },
              { 17306, 10, -4 },
              { 23184, 10, -4 },
              { 32694, 10, -4 },
              { 32694, 10, -4 },
              { -12694, 10, -4 },
              { 7306, 10, -4 },
              { -7694, 10, -4 },
              { -7694, 10, -4 },
              { 2306, 10, -4 },
              { 2306, 10, -4 },
              { 23184, 10, -4 },
              { 20094, 10, -4 },
              { -32694, 10, -4 },
              { 10312, 10, -4 },
              { 26785, 10, -4 },
              { 7222, 10, -4 },
              { 23695, 10, -4 },
              { 13913, 10, -4 },
              { -10794, 10, -4 },
              { -10794, 10, -4 },
              { 5406, 10, -4 },
              { 5406, 10, -4 },
              { -32694, 10, -4 },
              { -38894, 10, -4 },
              { -32694, 10, -4 },
              { 6163, 10, -4 },
              { 32849, 10, -4 },
              { 1157, 10, -4 },
              { 27843, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                7,
                7,
                9,
                9,
                10,
                10,
                11,
                12,
                16,
                16,
                18,
                19,
                20,
                21
              },
              aid2 {
                6,
                15,
                8,
                8,
                15,
                11,
                12,
                13,
                14,
                13,
                14,
                18,
                19,
                20,
                21,
                22,
                22
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 468, 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 5
      },
      {
        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 0
      },
      {
        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 3
      },
      {
        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 '00000371C073B0004400000000000000000000000001600000003060
0000000000000001D000001C06080000000C0A815B20B3D18608000AA20226626470C20423210F
901D88382066988820A2E19B91842008608002C8C8271080000E04040000000000000808000000
000000000000000000'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 "5-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)tetrazole"
      },
      {
        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 "5-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)tetrazole"
      },
      {
        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 "5-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)tetrazole"
      },
      {
        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 "5-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)tetrazole"
      },
      {
        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 "5-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)-1,2,3,4-tetr
azole"
      },
      {
        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 "5-(4-chlorophenyl)-1-(4-mesylphenyl)tetrazole"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C14H11ClN4O2S/c1-22(20,21)13-8-6-12(7-9-13)19-14(
16-17-18-19)10-2-4-11(15)5-3-10/h2-9H,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "ZMWBEISUOBDPDI-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        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 "334.0291245"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C14H11ClN4O2S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "334.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CS(=O)(=O)C1=CC=C(C=C1)N2C(=NN=N2)C3=CC=C(C=C3)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CS(=O)(=O)C1=CC=C(C=C1)N2C(=NN=N2)C3=CC=C(C=C3)Cl"
      },
      {
        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 { 861, 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 "334.0291245"
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}