PC-Compounds ::= {
  {
    id {
      id cid 70370949
    },
    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,
        o,
        o,
        o,
        n,
        c,
        c,
        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
      },
      charge {
        {
          aid 3,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21
      },
      aid2 {
        3,
        4,
        14,
        12,
        30,
        8,
        16,
        26,
        7,
        9,
        11,
        10,
        12,
        9,
        13,
        22,
        13,
        23,
        14,
        24,
        15,
        25,
        15,
        27,
        17,
        18,
        19,
        28,
        20,
        29,
        21,
        31,
        21,
        32,
        33
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        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 {
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 81282, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 72641, 10, -4 },
              { 6358, 10, -3 },
              { 6358, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 72641, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 89962, 10, -4 },
              { 9, 10, 0 },
              { 98602, 10, -4 },
              { 9868, 10, -3 },
              { 107282, 10, -4 },
              { 10732, 10, -3 },
              { 63509, 10, -4 },
              { 63509, 10, -4 },
              { 45981, 10, -4 },
              { 77998, 10, -4 },
              { 81258, 10, -4 },
              { 31951, 10, -4 },
              { 84643, 10, -4 },
              { 98578, 10, -4 },
              { 40611, 10, -4 },
              { 98703, 10, -4 },
              { 112639, 10, -4 },
              { 112702, 10, -4 }
            },
            y {
              { 1155, 10, -3 },
              { -1845, 10, -3 },
              { 655, 10, -3 },
              { 2155, 10, -3 },
              { 11792, 10, -4 },
              { 655, 10, -3 },
              { -345, 10, -3 },
              { 6758, 10, -4 },
              { 11897, 10, -4 },
              { -8797, 10, -4 },
              { 1155, 10, -3 },
              { -845, 10, -3 },
              { -3658, 10, -4 },
              { 655, 10, -3 },
              { -345, 10, -3 },
              { 6825, 10, -4 },
              { -3175, 10, -4 },
              { 11858, 10, -4 },
              { -8142, 10, -4 },
              { 6892, 10, -4 },
              { -3108, 10, -4 },
              { 18096, 10, -4 },
              { -14996, 10, -4 },
              { 1775, 10, -3 },
              { -6779, 10, -4 },
              { 17992, 10, -4 },
              { -655, 10, -3 },
              { -6296, 10, -4 },
              { 18058, 10, -4 },
              { -2155, 10, -3 },
              { -14342, 10, -4 },
              { 10012, 10, -4 },
              { -6188, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                6,
                7,
                7,
                8,
                8,
                10,
                11,
                12,
                14,
                16,
                16,
                17,
                18,
                19,
                20
              },
              aid2 {
                7,
                9,
                11,
                10,
                12,
                9,
                13,
                13,
                14,
                15,
                15,
                17,
                18,
                19,
                20,
                21,
                21
              }
            }
          }
        }
      }
    },
    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 "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 367, 10, 0 }
      },
      {
        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 5
      },
      {
        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 2
      },
      {
        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 '00000371C07A30004000000000000000000000000000000000003060
C0000000000000C15400001E04100800000C0C81D80030C7C2C00202800224424060C200402122
00088818066C88082662C2919384700864D011C8D80790D0B30E980001C4001800003000038800
300000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7-anilino-4-hydroxy-naphthalene-2-sulfinate"
      },
      {
        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 "7-anilino-4-hydroxy-2-naphthalenesulfinate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7-anilino-4-hydroxynaphthalene-2-sulfinate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7-anilino-4-hydroxynaphthalene-2-sulfinate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-oxidanyl-7-phenylazanyl-naphthalene-2-sulfinate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7-anilino-4-hydroxy-naphthalene-2-sulfinate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C16H13NO3S/c18-16-10-14(21(19)20)9-11-8-13(6-7-15
(11)16)17-12-4-2-1-3-5-12/h1-10,17-18H,(H,19,20)/p-1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "BMGQJDAGAWHKBO-UHFFFAOYSA-M"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 3, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "298.05378942"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C16H12NO3S-"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "298.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC=C(C=C1)NC2=CC3=CC(=CC(=C3C=C2)O)S(=O)[O-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC=C(C=C1)NC2=CC3=CC(=CC(=C3C=C2)O)S(=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 { 916, 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 "298.05378942"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}