PC-Compounds ::= {
  {
    id {
      id cid 51151
    },
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        2,
        3,
        4,
        5,
        6,
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        h,
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      charge {
        {
          aid 7,
          value -1
        },
        {
          aid 8,
          value -1
        },
        {
          aid 13,
          value 1
        },
        {
          aid 14,
          value 1
        }
      }
    },
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        2,
        3,
        3,
        4,
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        5,
        5,
        6,
        6,
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        38,
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        61,
        62,
        63,
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        65,
        66,
        39,
        71,
        72,
        73,
        40,
        74,
        75,
        76
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
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        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
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        double,
        single,
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        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
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        single,
        single,
        single,
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        double,
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        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
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          7,
          8,
          9,
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          11,
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          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76
        },
        conformers {
          {
            x {
              { 32018, 10, -4 },
              { 32018, 10, -4 },
              { 14534, 10, -4 },
              { 14534, 10, -4 },
              { 83678, 10, -4 },
              { 83678, 10, -4 },
              { 103886, 10, -4 },
              { 103886, 10, -4 },
              { 121207, 10, -4 },
              { 121207, 10, -4 },
              { 49502, 10, -4 },
              { 49502, 10, -4 },
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              { 6659, 10, -3 },
              { 40678, 10, -4 },
              { 40678, 10, -4 },
              { 49617, 10, -4 },
              { 49617, 10, -4 },
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              { 58104, 10, -4 },
              { 23358, 10, -4 },
              { 23358, 10, -4 },
              { 32018, 10, -4 },
              { 32018, 10, -4 },
              { 57988, 10, -4 },
              { 57988, 10, -4 },
              { 58678, 10, -4 },
              { 58678, 10, -4 },
              { 75192, 10, -4 },
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              { 558, 10, -2 },
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              { 0, 10, 0 },
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              { 68983, 10, -4 },
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              { 118746, 10, -4 },
              { 106346, 10, -4 },
              { 112546, 10, -4 },
              { 118746, 10, -4 }
            },
            y {
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              { 62, 10, -2 },
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              { 46598, 10, -4 },
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              { 92389, 10, -4 },
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              { 71943, 10, -4 },
              { 61943, 10, -4 },
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              { 101241, 10, -4 },
              { 32646, 10, -4 },
              { 25697, 10, -4 },
              { 90327, 10, -4 },
              { 4356, 10, -3 },
              { 75272, 10, -4 },
              { 58615, 10, -4 },
              { 112821, 10, -4 },
              { 102155, 10, -4 },
              { 21065, 10, -4 },
              { 31732, 10, -4 },
              { 106787, 10, -4 },
              { 113735, 10, -4 },
              { 20152, 10, -4 },
              { 271, 10, -2 },
              { 75272, 10, -4 },
              { 58615, 10, -4 },
              { 128389, 10, -4 },
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              { 12446, 10, -4 },
              { 5498, 10, -4 },
              { 90451, 10, -4 },
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              { 133887, 10, -4 },
              { 0, 10, 0 },
              { 41839, 10, -4 },
              { 35639, 10, -4 },
              { 41839, 10, -4 },
              { 83248, 10, -4 },
              { 77048, 10, -4 },
              { 83248, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                15,
                15,
                16,
                17,
                18,
                21,
                21,
                22,
                27,
                31,
                32,
                33
              },
              aid2 {
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                17,
                18,
                27,
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                22,
                31,
                32,
                28,
                33,
                34,
                34
              }
            }
          }
        }
      }
    },
    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 { 597, 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 12
      },
      {
        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 8
      },
      {
        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 12
      },
      {
        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 '00000371F07BBC000000000000000000000000000000000000003060
C0000000000000C14000001E00100800000C0CE1980632CE82C002008802A4D248008200002522
000888810E6CC80A763EC294939471C864F011D8D947DFD8F38E81008140001A00008201068000
340000000000000000'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 "2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylammonio)ethylamino]-
9,10-dioxo-1-anthryl]amino]ethyl-(2-hydroxyethyl)ammonium;diacetate"
      },
      {
        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 "2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylammonio)ethylamino]-
9,10-dioxo-1-anthracenyl]amino]ethyl-(2-hydroxyethyl)ammonium;diacetate"
      },
      {
        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 "2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylazaniumyl)ethylamino
]-9,10-dioxoanthracen-1-yl]amino]ethyl-(2-hydroxyethyl)azanium;diacetate"
      },
      {
        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 "2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylazaniumyl)ethylamino
]-9,10-dioxoanthracen-1-yl]amino]ethyl-(2-hydroxyethyl)azanium;diacetate"
      },
      {
        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 "2-hydroxyethyl-[2-[[4-[2-(2-hydroxyethylazaniumyl)ethylami
no]-5,8-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]ethyl]azaniu
m;diethanoate"
      },
      {
        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 "2-[[5,8-dihydroxy-4-[2-(2-hydroxyethylammonio)ethylamino]-
9,10-diketo-1-anthryl]amino]ethyl-(2-hydroxyethyl)ammonium;diacetate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C22H28N4O6.2C2H4O2/c27-11-9-23-5-7-25-13-1-2-14(2
6-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;2*1-2(3)4/h
1-4,23-30H,5-12H2;2*1H3,(H,3,4)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "ZWCKUVMZBKQQRG-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "564.24314336"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C26H36N4O10"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "564.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=O)[O-].CC(=O)[O-].C1=CC(=C2C(=C1NCC[NH2+]CCO)C(=O)C3=C
(C=CC(=C3C2=O)O)O)NCC[NH2+]CCO"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(=O)[O-].CC(=O)[O-].C1=CC(=C2C(=C1NCC[NH2+]CCO)C(=O)C3=C
(C=CC(=C3C2=O)O)O)NCC[NH2+]CCO"
      },
      {
        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 { 253, 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 "564.24314336"
      }
    },
    count {
      heavy-atom 40,
      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 95
    }
  }
}