PC-Compounds ::= {
  {
    id {
      id cid 12266767
    },
    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,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        14,
        15,
        18,
        19,
        16,
        17,
        7,
        10,
        11,
        9,
        12,
        13,
        8,
        26,
        27,
        9,
        16,
        17,
        14,
        28,
        29,
        15,
        30,
        31,
        18,
        32,
        33,
        19,
        34,
        35,
        36,
        37,
        38,
        39,
        20,
        21,
        40,
        41,
        42,
        43,
        21,
        22,
        23,
        24,
        44,
        25,
        45,
        25,
        46,
        47
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47
        },
        conformers {
          {
            x {
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 2866, 10, -3 },
              { 2, 10, 0 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 72241, 10, -4 },
              { 72241, 10, -4 },
              { 81301, 10, -4 },
              { 81301, 10, -4 },
              { 31215, 10, -4 },
              { 352, 10, -2 },
              { 22554, 10, -4 },
              { 2654, 10, -3 },
              { 48101, 10, -4 },
              { 52087, 10, -4 },
              { 39441, 10, -4 },
              { 43426, 10, -4 },
              { 32646, 10, -4 },
              { 24675, 10, -4 },
              { 2654, 10, -3 },
              { 22554, 10, -4 },
              { 52087, 10, -4 },
              { 48101, 10, -4 },
              { 24675, 10, -4 },
              { 32646, 10, -4 },
              { 1788, 10, -3 },
              { 13894, 10, -4 },
              { 72169, 10, -4 },
              { 72169, 10, -4 },
              { 86659, 10, -4 },
              { 86659, 10, -4 }
            },
            y {
              { 325, 10, -2 },
              { -275, 10, -2 },
              { 125, 10, -2 },
              { -275, 10, -2 },
              { 125, 10, -2 },
              { -175, 10, -2 },
              { 25, 10, -2 },
              { -25, 10, -2 },
              { -125, 10, -2 },
              { 175, 10, -2 },
              { 175, 10, -2 },
              { -275, 10, -2 },
              { -125, 10, -2 },
              { 275, 10, -2 },
              { 275, 10, -2 },
              { 25, 10, -2 },
              { -175, 10, -2 },
              { -325, 10, -2 },
              { -175, 10, -2 },
              { -25, 10, -2 },
              { -125, 10, -2 },
              { 2847, 10, -4 },
              { -17847, 10, -4 },
              { -2292, 10, -4 },
              { -12708, 10, -4 },
              { 3577, 10, -4 },
              { -3326, 10, -4 },
              { 18577, 10, -4 },
              { 11674, 10, -4 },
              { 11674, 10, -4 },
              { 18577, 10, -4 },
              { -33326, 10, -4 },
              { -26423, 10, -4 },
              { -7751, 10, -4 },
              { -7751, 10, -4 },
              { 33326, 10, -4 },
              { 26423, 10, -4 },
              { 26423, 10, -4 },
              { 33326, 10, -4 },
              { -3725, 10, -3 },
              { -3725, 10, -3 },
              { -11674, 10, -4 },
              { -18577, 10, -4 },
              { 9046, 10, -4 },
              { -24046, 10, -4 },
              { 829, 10, -4 },
              { -15829, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                20,
                20,
                21,
                22,
                23,
                24
              },
              aid2 {
                21,
                22,
                23,
                24,
                25,
                25
              }
            }
          }
        }
      }
    },
    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 { 562, 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 6
      },
      {
        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 0
      },
      {
        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 3
      },
      {
        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 '00000371E07B38000000000000000000000000000000000000003C58
81000000000000810000001E00000000000C0CE198063000830004008802A45240008200002400
000888018800C80A203A8095318721002080009889C71989808E80000000001000000000000000
200000000000000000'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 "2-morpholino-3-(morpholinomethyl)naphthalene-1,4-dione"
      },
      {
        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 "2-(4-morpholinyl)-3-(4-morpholinylmethyl)naphthalene-1,4-d
ione"
      },
      {
        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 "2-morpholin-4-yl-3-(morpholin-4-ylmethyl)naphthalene-1,4-d
ione"
      },
      {
        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 "2-morpholin-4-yl-3-(morpholin-4-ylmethyl)naphthalene-1,4-d
ione"
      },
      {
        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 "2-morpholin-4-yl-3-(morpholin-4-ylmethyl)naphthalene-1,4-d
ione"
      },
      {
        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 "2-morpholino-3-(morpholinomethyl)-1,4-naphthoquinone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H22N2O4/c22-18-14-3-1-2-4-15(14)19(23)17(21-7-
11-25-12-8-21)16(18)13-20-5-9-24-10-6-20/h1-4H,5-13H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "HUBAWUSIYVTXHD-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 9, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "342.15795719"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H22N2O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "342.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1COCCN1CC2=C(C(=O)C3=CC=CC=C3C2=O)N4CCOCC4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1COCCN1CC2=C(C(=O)C3=CC=CC=C3C2=O)N4CCOCC4"
      },
      {
        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 { 591, 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 "342.15795719"
      }
    },
    count {
      heavy-atom 25,
      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
    }
  }
}