PC-Compounds ::= {
  {
    id {
      id cid 16887
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
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        10,
        11,
        12,
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      element {
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        s,
        s,
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        na,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
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        n,
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        c,
        c,
        c,
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        c,
        c,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 4,
          value 1
        },
        {
          aid 5,
          value 1
        },
        {
          aid 7,
          value -1
        },
        {
          aid 10,
          value -1
        },
        {
          aid 13,
          value -1
        },
        {
          aid 17,
          value 1
        }
      }
    },
    bonds {
      aid1 {
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        1,
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
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        50,
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        54,
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        84,
        54,
        85,
        86,
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      order {
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
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        single,
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        single,
        single,
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        single,
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        single,
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        single,
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        single,
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        single,
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        single,
        single,
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        single,
        single,
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        double,
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        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
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          78,
          79,
          80,
          81,
          82,
          83,
          84,
          85,
          86,
          87,
          88
        },
        conformers {
          {
            x {
              { 56335, 10, -4 },
              { 36688, 10, -4 },
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              { 80213, 10, -4 }
            },
            y {
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              { -40888, 10, -4 },
              { -16389, 10, -4 },
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              { -25884, 10, -4 },
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              { -1496, 10, -3 },
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              { 8021, 10, -4 },
              { -9751, 10, -4 },
              { 13945, 10, -4 },
              { 1383, 10, -4 },
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              { 25079, 10, -4 },
              { -15674, 10, -4 },
              { -9036, 10, -4 },
              { 2097, 10, -4 },
              { -3827, 10, -4 },
              { -20884, 10, -4 },
              { -1376, 10, -4 },
              { 9758, 10, -4 },
              { -209, 10, -3 },
              { -19148, 10, -4 },
              { 21606, 10, -4 },
              { 3119, 10, -4 },
              { -29357, 10, -4 },
              { -29357, 10, -4 },
              { 26815, 10, -4 },
              { -25072, 10, -4 },
              { 31003, 10, -4 },
              { -4541, 10, -4 },
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              { 12516, 10, -4 },
              { 38663, 10, -4 },
              { -39357, 10, -4 },
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              { -44357, 10, -4 },
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              { 14253, 10, -4 },
              { 36927, 10, -4 },
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              { 7583, 10, -4 },
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              { 26155, 10, -4 },
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              { -10925, 10, -4 },
              { -14862, 10, -4 },
              { 3174, 10, -4 },
              { 923, 10, -4 },
              { -2671, 10, -3 },
              { -2452, 10, -4 },
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              { 3736, 10, -4 },
              { -23897, 10, -4 },
              { -26257, 10, -4 },
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              { 27892, 10, -4 },
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              { -30898, 10, -4 },
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              { 26453, 10, -4 },
              { 20079, 10, -4 },
              { 41676, 10, -4 },
              { 7669, 10, -4 },
              { -57457, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                19,
                19,
                21,
                21,
                25,
                25,
                28,
                29,
                36,
                36,
                37,
                37,
                38,
                39,
                42,
                43,
                44,
                45,
                46,
                47,
                48,
                49,
                51,
                52
              },
              aid2 {
                28,
                29,
                32,
                33,
                38,
                39,
                32,
                33,
                42,
                45,
                43,
                46,
                44,
                48,
                47,
                49,
                50,
                51,
                52,
                53,
                50,
                54,
                53,
                54
              }
            }
          }
        }
      }
    },
    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 { 154, 10, 1 }
      },
      {
        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 11
      },
      {
        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 1
      },
      {
        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 9
      },
      {
        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 '00000371F07F3C306000000000000000000000000000000000003060
C1820000000000015400001E04000800000C0CC1D80432C783000202A00324624470C200402122
000888181E6C98082622C2919384700864C011C8D80790C0E00E28000084000400005000010800
080000000000000000'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 "disodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phe
nyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]iminio]cyclohexa-2,5-dien-1-ylidene]
methyl]-5-hydroxy-benzenesulfonate"
      },
      {
        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 "disodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phe
nyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]iminio]-1-cyclohexa-2,5-dienylidene]
methyl]-5-hydroxybenzenesulfonate"
      },
      {
        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 "disodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phe
nyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-
ylidene]methyl]-5-hydroxybenzenesulfonate"
      },
      {
        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 "disodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phe
nyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-
ylidene]methyl]-5-hydroxybenzenesulfonate"
      },
      {
        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 "disodium;2-[[4-[ethyl-[(3-sulfonatophenyl)methyl]amino]phe
nyl]-[4-[ethyl-[(3-sulfonatophenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-
ylidene]methyl]-5-oxidanyl-benzenesulfonate"
      },
      {
        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 "disodium;2-[[4-[ethyl-(3-sulfonatobenzyl)amino]phenyl]-[4-
[ethyl-(3-sulfonatobenzyl)iminio]cyclohexa-2,5-dien-1-ylidene]methyl]-5-hydrox
y-besylate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C37H36N2O10S3.2Na/c1-3-38(24-26-7-5-9-33(21-26)50
(41,42)43)30-15-11-28(12-16-30)37(35-20-19-32(40)23-36(35)52(47,48)49)29-13-17
-31(18-14-29)39(4-2)25-27-8-6-10-34(22-27)51(44,45)46;;/h5-23H,3-4,24-25H2,1-2
H3,(H3,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "RZSYLLSAWYUBPE-UHFFFAOYSA-L"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "808.11709737"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C37H34N2Na2O10S3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "808.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N
+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=C(C=C(C=C5)O)S(=O)(=O)[O-].[Na+].[Na
+]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCN(CC1=CC(=CC=C1)S(=O)(=O)[O-])C2=CC=C(C=C2)C(=C3C=CC(=[N
+](CC)CC4=CC(=CC=C4)S(=O)(=O)[O-])C=C3)C5=C(C=C(C=C5)O)S(=O)(=O)[O-].[Na+].[Na
+]"
      },
      {
        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 { 223, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "808.11709737"
      }
    },
    count {
      heavy-atom 54,
      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 3,
      tautomers -1
    }
  }
}