PC-Compounds ::= {
  {
    id {
      id cid 5406463
    },
    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
      },
      element {
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        10,
        10,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16
      },
      aid2 {
        3,
        9,
        22,
        8,
        11,
        12,
        23,
        5,
        8,
        10,
        6,
        17,
        18,
        7,
        19,
        20,
        9,
        12,
        9,
        11,
        13,
        14,
        21,
        15,
        24,
        16,
        25,
        16,
        26,
        27
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 70577, 10, -4 },
              { 50363, 10, -4 },
              { 76414, 10, -4 },
              { 43795, 10, -4 },
              { 43795, 10, -4 },
              { 52455, 10, -4 },
              { 61115, 10, -4 },
              { 52455, 10, -4 },
              { 61115, 10, -4 },
              { 36425, 10, -4 },
              { 40476, 10, -4 },
              { 70577, 10, -4 },
              { 26144, 10, -4 },
              { 34527, 10, -4 },
              { 2, 10, 0 },
              { 2422, 10, -3 },
              { 41674, 10, -4 },
              { 37689, 10, -4 },
              { 5644, 10, -3 },
              { 4847, 10, -3 },
              { 72504, 10, -4 },
              { 72504, 10, -4 },
              { 82614, 10, -4 },
              { 23683, 10, -4 },
              { 37119, 10, -4 },
              { 13836, 10, -4 },
              { 20599, 10, -4 }
            },
            y {
              { 1565, 10, -4 },
              { -10106, 10, -4 },
              { 9612, 10, -4 },
              { 4612, 10, -4 },
              { 14612, 10, -4 },
              { 19612, 10, -4 },
              { 14612, 10, -4 },
              { -388, 10, -4 },
              { 4612, 10, -4 },
              { -2059, 10, -4 },
              { -11137, 10, -4 },
              { 17659, 10, -4 },
              { -827, 10, -4 },
              { -19612, 10, -4 },
              { -9162, 10, -4 },
              { -18618, 10, -4 },
              { 20438, 10, -4 },
              { 13535, 10, -4 },
              { 24361, 10, -4 },
              { 24361, 10, -4 },
              { 23552, 10, -4 },
              { -4329, 10, -4 },
              { 9612, 10, -4 },
              { 4864, 10, -4 },
              { -25244, 10, -4 },
              { -8496, 10, -4 },
              { -23651, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                10,
                10,
                11,
                13,
                14,
                15
              },
              aid2 {
                11,
                13,
                14,
                15,
                16,
                16
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.04.04"
        },
        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 { 568, 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 3
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 2
      },
      {
        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 '00000371C07300000000000000000000000000000001020000002040
00000000000040000000001C00180000000C08C10004000002620000A003246644008000002000
021828803000180800020081000000000080000880031000000000000000000000000000000000
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 "1,2,4,5-tetrahydropyrazolo[3,4-a]carbazole"
      },
      {
        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 "1,2,4,5-tetrahydropyrazolo[3,4-a]carbazole"
      },
      {
        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 "1,2,4,5-tetrahydropyrazolo[3,4-a]carbazole"
      },
      {
        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 "1,2,4,5-tetrahydropyrazolo[3,4-a]carbazole"
      },
      {
        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 "1,2,4,5-tetrahydropyrazolo[3,4-a]carbazole"
      },
      {
        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 "1,2,4,5-tetrahydropyrazolo[3,4-a]carbazole"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C13H11N3/c1-2-4-11-9(3-1)10-6-5-8-7-14-16-12(8)13
(10)15-11/h1-4,7,14,16H,5-6H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "RCCZDPNFTSKCMW-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 { 14, 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 "209.095297364"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C13H11N3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "209.25"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CC2=C3C=CC=CC3=NC2=C4C1=CNN4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CC2=C3C=CC=CC3=NC2=C4C1=CNN4"
      },
      {
        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 { 364, 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 "209.095297364"
      }
    },
    count {
      heavy-atom 16,
      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
    }
  }
}