PC-Compounds ::= {
  {
    id {
      id cid 16667410
    },
    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
      },
      element {
        cl,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16
      },
      aid2 {
        32,
        17,
        30,
        31,
        8,
        12,
        22,
        10,
        11,
        23,
        7,
        8,
        9,
        10,
        18,
        19,
        11,
        12,
        13,
        20,
        21,
        15,
        14,
        16,
        24,
        17,
        25,
        26,
        27,
        28,
        17,
        29
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 2819, 10, -3 },
              { 0, 10, 0 },
              { 3319, 10, -3 },
              { 35047, 10, -4 },
              { 60321, 10, -4 },
              { 40047, 10, -4 },
              { 46897, 10, -4 },
              { 43137, 10, -4 },
              { 30047, 10, -4 },
              { 57102, 10, -4 },
              { 53291, 10, -4 },
              { 26957, 10, -4 },
              { 23197, 10, -4 },
              { 16803, 10, -4 },
              { 56271, 10, -4 },
              { 12992, 10, -4 },
              { 9773, 10, -4 },
              { 41597, 10, -4 },
              { 4916, 10, -3 },
              { 57286, 10, -4 },
              { 63239, 10, -4 },
              { 35047, 10, -4 },
              { 6638, 10, -3 },
              { 25181, 10, -4 },
              { 14955, 10, -4 },
              { 6219, 10, -3 },
              { 58119, 10, -4 },
              { 50353, 10, -4 },
              { 8861, 10, -4 },
              { 38559, 10, -4 },
              { 27821, 10, -4 },
              { 3819, 10, -3 }
            },
            y {
              { 0, 10, 0 },
              { 71209, 10, -4 },
              { 25612, 10, -4 },
              { 80334, 10, -4 },
              { 69092, 10, -4 },
              { 64946, 10, -4 },
              { 57098, 10, -4 },
              { 74456, 10, -4 },
              { 64946, 10, -4 },
              { 59186, 10, -4 },
              { 76779, 10, -4 },
              { 74456, 10, -4 },
              { 57098, 10, -4 },
              { 76779, 10, -4 },
              { 86324, 10, -4 },
              { 59186, 10, -4 },
              { 69092, 10, -4 },
              { 53881, 10, -4 },
              { 51326, 10, -4 },
              { 52988, 10, -4 },
              { 58307, 10, -4 },
              { 86534, 10, -4 },
              { 70404, 10, -4 },
              { 51224, 10, -4 },
              { 82697, 10, -4 },
              { 84477, 10, -4 },
              { 92243, 10, -4 },
              { 88172, 10, -4 },
              { 54562, 10, -4 },
              { 28712, 10, -4 },
              { 28712, 10, -4 },
              { 0, 10, 0 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                6,
                6,
                9
              },
              aid2 {
                8,
                12,
                8,
                9,
                12
              }
            }
          }
        }
      }
    },
    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 "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 478, 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 4
      },
      {
        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 4
      },
      {
        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 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 "2021.05.07"
        },
        value binary '00000371C07330000400000000000000000000000001000000002040
00000000000040000000001E00100800000C0CC18004020002C000008802A45240008000002002
000808800800480800000080000400000090008881C20000000000000000000000000000000000
000000000000000000'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-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one;hydrat
e;hydrochloride"
      },
      {
        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-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one;hydrat
e;hydrochloride"
      },
      {
        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-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one;hydrat
e;hydrochloride"
      },
      {
        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-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one;hydrat
e;hydrochloride"
      },
      {
        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-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indol-7-one;hydrat
e;hydrochloride"
      },
      {
        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-methyl-2,3,4,9-tetrahydro-beta-carbolin-7-one;hydrate;hy
drochloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C12H12N2O.ClH.H2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)
6-11(9)14-12;;/h2-3,6,13-14H,4-5H2,1H3;1H;1H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "URBNXQSZWRVVSQ-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 "254.0822054"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C12H15ClN2O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "254.71"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C2C(=C3C=CC(=O)C=C3N2)CCN1.O.Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=C2C(=C3C=CC(=O)C=C3N2)CCN1.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 "2021.05.07"
        },
        value fval { 421, 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 "254.0822054"
      }
    },
    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
    }
  }
}