PC-Compounds ::= {
  {
    id {
      id cid 68652163
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        72,
        73,
        74,
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      order {
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        single,
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        single,
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        single,
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      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
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        },
        conformers {
          {
            x {
              { 32018, 10, -4 },
              { 32018, 10, -4 },
              { 14534, 10, -4 },
              { 14534, 10, -4 },
              { 7496, 10, -3 },
              { 7496, 10, -3 },
              { 124078, 10, -4 },
              { 49502, 10, -4 },
              { 49502, 10, -4 },
              { 6659, 10, -3 },
              { 6659, 10, -3 },
              { 40678, 10, -4 },
              { 40678, 10, -4 },
              { 49617, 10, -4 },
              { 49617, 10, -4 },
              { 23358, 10, -4 },
              { 23358, 10, -4 },
              { 32018, 10, -4 },
              { 32018, 10, -4 },
              { 58678, 10, -4 },
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              { 58104, 10, -4 },
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              { 109857, 10, -4 }
            },
            y {
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              { 45297, 10, -4 },
              { 118648, 10, -4 },
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              { 76365, 10, -4 },
              { 76365, 10, -4 },
              { 61246, 10, -4 },
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              { 71984, 10, -4 },
              { 71984, 10, -4 },
              { 63515, 10, -4 },
              { 61246, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                12,
                12,
                13,
                14,
                15,
                16,
                16,
                17,
                20,
                24,
                25,
                28
              },
              aid2 {
                13,
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                15,
                20,
                21,
                17,
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                25,
                21,
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                29,
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              }
            }
          }
        }
      }
    },
    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 { 582, 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 11
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 "2021.05.07"
        },
        value ival 14
      },
      {
        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 '00000371F07BB8000000000000000000000000000000000000003060
C0000000000000C14000001E00100800000C0CE1980632C682C006008802A45240008200002522
000888810E6CC80A763EC294939671C864F011D8D947DFD8F38E81008140001A00008201068000
340000000000000000'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 "1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]an
thracene-9,10-dione;ethoxyethane"
      },
      {
        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 "1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]an
thracene-9,10-dione;ethoxyethane"
      },
      {
        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 "1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]an
thracene-9,10-dione;ethoxyethane"
      },
      {
        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 "1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]an
thracene-9,10-dione;ethoxyethane"
      },
      {
        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 "1,4-bis[2-(2-hydroxyethylamino)ethylamino]-5,8-bis(oxidany
l)anthracene-9,10-dione;ethoxyethane"
      },
      {
        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 "1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-9
,10-anthraquinone;ethoxyethane"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C22H28N4O6.C4H10O/c27-11-9-23-5-7-25-13-1-2-14(26
-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;1-3-5-4-2/h1
-4,23-30H,5-12H2;3-4H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "DWWRBPIKOWUVRD-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "518.27404956"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C26H38N4O7"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "518.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCOCC.C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCC
NCCO"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCOCC.C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCC
NCCO"
      },
      {
        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 { 172, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "518.27404956"
      }
    },
    count {
      heavy-atom 37,
      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 2,
      tautomers -1
    }
  }
}