PC-Compounds ::= {
  {
    id {
      id cid 11234789
    },
    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
      },
      element {
        cl,
        o,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        13,
        14,
        14,
        14,
        17,
        17,
        18,
        19,
        19,
        21,
        21,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        28
      },
      aid2 {
        18,
        12,
        15,
        16,
        22,
        28,
        20,
        13,
        34,
        35,
        9,
        12,
        13,
        15,
        18,
        11,
        12,
        19,
        16,
        21,
        16,
        15,
        17,
        23,
        20,
        25,
        20,
        22,
        29,
        24,
        30,
        24,
        26,
        31,
        32,
        27,
        33,
        27,
        36,
        37,
        38,
        39,
        40
      },
      order {
        single,
        double,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
          34,
          35,
          36,
          37,
          38,
          39,
          40
        },
        conformers {
          {
            x {
              { 37841, 10, -4 },
              { 63821, 10, -4 },
              { 55161, 10, -4 },
              { 63821, 10, -4 },
              { 99123, 10, -4 },
              { 2052, 10, -3 },
              { 50161, 10, -4 },
              { 55161, 10, -4 },
              { 46501, 10, -4 },
              { 72482, 10, -4 },
              { 72482, 10, -4 },
              { 63821, 10, -4 },
              { 55161, 10, -4 },
              { 37841, 10, -4 },
              { 46501, 10, -4 },
              { 63821, 10, -4 },
              { 2918, 10, -3 },
              { 37841, 10, -4 },
              { 81421, 10, -4 },
              { 2918, 10, -3 },
              { 81421, 10, -4 },
              { 90482, 10, -4 },
              { 38001, 10, -4 },
              { 90482, 10, -4 },
              { 2008, 10, -3 },
              { 29021, 10, -4 },
              { 2, 10, 0 },
              { 107802, 10, -4 },
              { 81349, 10, -4 },
              { 81349, 10, -4 },
              { 43406, 10, -4 },
              { 95839, 10, -4 },
              { 14747, 10, -4 },
              { 53261, 10, -4 },
              { 43961, 10, -4 },
              { 29045, 10, -4 },
              { 14619, 10, -4 },
              { 110881, 10, -4 },
              { 113183, 10, -4 },
              { 104723, 10, -4 }
            },
            y {
              { 15346, 10, -4 },
              { -9654, 10, -4 },
              { -14654, 10, -4 },
              { 30346, 10, -4 },
              { 105, 10, -4 },
              { 5346, 10, -4 },
              { 24007, 10, -4 },
              { 5346, 10, -4 },
              { 346, 10, -4 },
              { 5346, 10, -4 },
              { 15346, 10, -4 },
              { 346, 10, -4 },
              { 15346, 10, -4 },
              { -14654, 10, -4 },
              { -9654, 10, -4 },
              { 20346, 10, -4 },
              { -9654, 10, -4 },
              { 5346, 10, -4 },
              { -0, 10, 0 },
              { 346, 10, -4 },
              { 20693, 10, -4 },
              { 5138, 10, -4 },
              { -25069, 10, -4 },
              { 15554, 10, -4 },
              { -14722, 10, -4 },
              { -30346, 10, -4 },
              { -25138, 10, -4 },
              { 5071, 10, -4 },
              { -62, 10, -2 },
              { 26892, 10, -4 },
              { -28106, 10, -4 },
              { 18675, 10, -4 },
              { -1156, 10, -3 },
              { 29376, 10, -4 },
              { 24007, 10, -4 },
              { -36546, 10, -4 },
              { -28217, 10, -4 },
              { -31, 10, -3 },
              { 8151, 10, -4 },
              { 10453, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                10,
                10,
                11,
                14,
                14,
                17,
                19,
                21,
                22,
                23,
                25,
                26
              },
              aid2 {
                11,
                19,
                21,
                17,
                23,
                25,
                22,
                24,
                24,
                26,
                27,
                27
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.01.29"
        },
        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 { 842, 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 6
      },
      {
        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 1
      },
      {
        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 '00000371C07A38000400000000000000000000000000000000003060
81000000000000814000001E02100000000C0E8198023206804004008802A45240000208002420
00088801860AC84C263285B51B80312024C01108A9C79BCDF0CEA0000100001000004000020000
200000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-amino-3-(3-chloro-1,4-dioxo-2-naphthyl)-6-methoxy-naphth
alene-1,4-dione"
      },
      {
        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 "2-amino-3-(3-chloro-1,4-dioxo-2-naphthalenyl)-6-methoxynap
hthalene-1,4-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-amino-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-6-methoxynap
hthalene-1,4-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-amino-3-(3-chloro-1,4-dioxonaphthalen-2-yl)-6-methoxynap
hthalene-1,4-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-azanyl-3-[3-chloranyl-1,4-bis(oxidanylidene)naphthalen-2
-yl]-6-methoxy-naphthalene-1,4-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "2-amino-3-(3-chloro-1,4-diketo-2-naphthyl)-6-methoxy-1,4-n
aphthoquinone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C21H12ClNO5/c1-28-9-6-7-12-13(8-9)19(25)15(17(23)
21(12)27)14-16(22)20(26)11-5-3-2-4-10(11)18(14)24/h2-8H,23H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "VVFZYJBHXVYKOJ-UHFFFAOYSA-N"
      },
      {
        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 "393.0404002"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C21H12ClNO5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "393.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC1=CC2=C(C=C1)C(=O)C(=C(C2=O)C3=C(C(=O)C4=CC=CC=C4C3=O)C
l)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC1=CC2=C(C=C1)C(=O)C(=C(C2=O)C3=C(C(=O)C4=CC=CC=C4C3=O)C
l)N"
      },
      {
        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 { 104, 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 "393.0404002"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}