PC-Compounds ::= {
  {
    id {
      id cid 43761191
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 5,
          value -1
        },
        {
          aid 9,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        19
      },
      aid2 {
        3,
        4,
        8,
        12,
        13,
        20,
        9,
        9,
        10,
        11,
        23,
        30,
        31,
        20,
        13,
        21,
        22,
        14,
        15,
        16,
        17,
        18,
        16,
        24,
        17,
        25,
        26,
        27,
        19,
        28,
        20,
        29
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 3675, 10, -3 },
              { 3618, 10, -3 },
              { 4675, 10, -3 },
              { 2675, 10, -3 },
              { 34901, 10, -4 },
              { 48913, 10, -4 },
              { 3675, 10, -3 },
              { 3675, 10, -3 },
              { 38968, 10, -4 },
              { 2809, 10, -3 },
              { 3675, 10, -3 },
              { 3675, 10, -3 },
              { 2809, 10, -3 },
              { 2809, 10, -3 },
              { 45411, 10, -4 },
              { 2809, 10, -3 },
              { 45411, 10, -4 },
              { 2, 10, 0 },
              { 2309, 10, -3 },
              { 3309, 10, -3 },
              { 2597, 10, -3 },
              { 21984, 10, -4 },
              { 4212, 10, -3 },
              { 22721, 10, -4 },
              { 5078, 10, -3 },
              { 22721, 10, -4 },
              { 5078, 10, -3 },
              { 14103, 10, -4 },
              { 19446, 10, -4 },
              { 4212, 10, -3 },
              { 31381, 10, -4 }
            },
            y {
              { 37257, 10, -4 },
              { -23621, 10, -4 },
              { 37257, 10, -4 },
              { 37257, 10, -4 },
              { -50357, 10, -4 },
              { -40176, 10, -4 },
              { -2743, 10, -4 },
              { 47257, 10, -4 },
              { -41222, 10, -4 },
              { -7743, 10, -4 },
              { 7257, 10, -4 },
              { 27257, 10, -4 },
              { -17743, 10, -4 },
              { 12257, 10, -4 },
              { 12257, 10, -4 },
              { 22257, 10, -4 },
              { 22257, 10, -4 },
              { -23621, 10, -4 },
              { -33131, 10, -4 },
              { -33131, 10, -4 },
              { -1917, 10, -4 },
              { -882, 10, -3 },
              { -5843, 10, -4 },
              { 9157, 10, -4 },
              { 9157, 10, -4 },
              { 25357, 10, -4 },
              { 25357, 10, -4 },
              { -21705, 10, -4 },
              { -38147, 10, -4 },
              { 50357, 10, -4 },
              { 50357, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                11,
                11,
                12,
                12,
                13,
                14,
                15,
                18,
                19
              },
              aid2 {
                13,
                20,
                14,
                15,
                16,
                17,
                18,
                16,
                17,
                19,
                20
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 436, 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 "2021.10.14"
        },
        value ival 7
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 4
      },
      {
        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 "2021.10.14"
        },
        value binary '00000371C07338004000000000000000000000000001200000003000
0000000000000001C000001E0414400000080CC1D00430C582D044428900A5525370C208102D22
002888998E6CCA0E2632C4B5BB8F3928E4D011D8E987BC11020000040000000000000008000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4-[(5-nitro-2-furyl)methylamino]benzenesulfonamide"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4-[(5-nitro-2-furanyl)methylamino]benzenesulfonamide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4-[(5-nitrofuran-2-yl)methylamino]benzenesulfonamide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4-[(5-nitrofuran-2-yl)methylamino]benzenesulfonamide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4-[(5-nitrofuran-2-yl)methylamino]benzenesulfonamide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "4-[(5-nitro-2-furyl)methylamino]benzenesulfonamide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C11H11N3O5S/c12-20(17,18)10-4-1-8(2-5-10)13-7-9-3
-6-11(19-9)14(15)16/h1-6,13H,7H2,(H2,12,17,18)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "CDJQUHXDJBLANV-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 12, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "297.04194163"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C11H11N3O5S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "297.29"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC(=CC=C1NCC2=CC=C(O2)[N+](=O)[O-])S(=O)(=O)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC(=CC=C1NCC2=CC=C(O2)[N+](=O)[O-])S(=O)(=O)N"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 14, 10, 1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "297.04194163"
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}