PC-Compounds ::= {
  {
    id {
      id cid 2723598
    },
    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
      },
      element {
        cl,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17
      },
      aid2 {
        30,
        28,
        29,
        8,
        9,
        7,
        26,
        27,
        7,
        8,
        10,
        7,
        9,
        11,
        12,
        13,
        14,
        18,
        15,
        19,
        16,
        20,
        17,
        21,
        16,
        22,
        17,
        23,
        24,
        25
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 27018, 10, -4 },
              { 32018, 10, -4 },
              { 32018, 10, -4 },
              { 32018, 10, -4 },
              { 23358, 10, -4 },
              { 40678, 10, -4 },
              { 32018, 10, -4 },
              { 23358, 10, -4 },
              { 40678, 10, -4 },
              { 14418, 10, -4 },
              { 49617, 10, -4 },
              { 14418, 10, -4 },
              { 49617, 10, -4 },
              { 5357, 10, -4 },
              { 58678, 10, -4 },
              { 5357, 10, -4 },
              { 58678, 10, -4 },
              { 1449, 10, -3 },
              { 49546, 10, -4 },
              { 1449, 10, -3 },
              { 49546, 10, -4 },
              { 0, 10, 0 },
              { 64035, 10, -4 },
              { 0, 10, 0 },
              { 64035, 10, -4 },
              { 37387, 10, -4 },
              { 26648, 10, -4 },
              { 37387, 10, -4 },
              { 26648, 10, -4 },
              { 37018, 10, -4 }
            },
            y {
              { 0, 10, 0 },
              { 25612, 10, -4 },
              { 57771, 10, -4 },
              { 87771, 10, -4 },
              { 72771, 10, -4 },
              { 72771, 10, -4 },
              { 77771, 10, -4 },
              { 62771, 10, -4 },
              { 62771, 10, -4 },
              { 78117, 10, -4 },
              { 78117, 10, -4 },
              { 57424, 10, -4 },
              { 57424, 10, -4 },
              { 72979, 10, -4 },
              { 72979, 10, -4 },
              { 62562, 10, -4 },
              { 62562, 10, -4 },
              { 84317, 10, -4 },
              { 84317, 10, -4 },
              { 51224, 10, -4 },
              { 51224, 10, -4 },
              { 761, 10, -2 },
              { 761, 10, -2 },
              { 59442, 10, -4 },
              { 59442, 10, -4 },
              { 90871, 10, -4 },
              { 90871, 10, -4 },
              { 28712, 10, -4 },
              { 28712, 10, -4 },
              { 0, 10, 0 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                5,
                5,
                5,
                6,
                6,
                6,
                8,
                9,
                10,
                11,
                12,
                13,
                14,
                15
              },
              aid2 {
                8,
                9,
                7,
                8,
                10,
                7,
                9,
                11,
                12,
                13,
                14,
                15,
                16,
                17,
                16,
                17
              }
            }
          }
        }
      }
    },
    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 { 207, 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 3
      },
      {
        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 3
      },
      {
        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 0
      },
      {
        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 '00000371C07320000400000000000000000000000000000000003C60
80000000000000B1FC00001C00100800000C08811E0030C0F2481000A003246244008280202102
200898203064980820E2C0D1D1842408608000C8C8071080C00E00000000000200000000000000
040000000000000000'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 "acridin-9-amine;hydrate;hydrochloride"
      },
      {
        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 "9-acridinamine;hydrate;hydrochloride"
      },
      {
        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 "acridin-9-amine;hydrate;hydrochloride"
      },
      {
        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 "acridin-9-amine;hydrate;hydrochloride"
      },
      {
        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 "acridin-9-amine;hydrate;hydrochloride"
      },
      {
        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 "acridin-9-ylamine;hydrate;hydrochloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C13H10N2.ClH.H2O/c14-13-9-5-1-3-7-11(9)15-12-8-4-
2-6-10(12)13;;/h1-8H,(H2,14,15);1H;1H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "OREJEGKBQBIJSJ-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 "248.0716407"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C13H13ClN2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "248.71"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)N.O.Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)N.O.Cl"
      },
      {
        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 { 399, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "248.0716407"
      }
    },
    count {
      heavy-atom 17,
      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
    }
  }
}