PC-Compounds ::= {
  {
    id {
      id cid 70698647
    },
    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
      },
      element {
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        21
      },
      aid2 {
        14,
        21,
        5,
        6,
        11,
        7,
        8,
        11,
        12,
        8,
        10,
        7,
        12,
        9,
        13,
        16,
        17,
        15,
        22,
        23,
        24,
        14,
        25,
        15,
        26,
        18,
        27,
        19,
        28,
        20,
        29,
        20,
        30,
        31,
        32,
        33,
        34
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          33,
          34
        },
        conformers {
          {
            x {
              { 70479, 10, -4 },
              { 35298, 10, -4 },
              { 52619, 10, -4 },
              { 2, 10, 0 },
              { 43958, 10, -4 },
              { 35298, 10, -4 },
              { 43958, 10, -4 },
              { 52619, 10, -4 },
              { 43958, 10, -4 },
              { 43798, 10, -4 },
              { 25836, 10, -4 },
              { 25836, 10, -4 },
              { 61719, 10, -4 },
              { 61799, 10, -4 },
              { 52778, 10, -4 },
              { 35298, 10, -4 },
              { 52619, 10, -4 },
              { 35298, 10, -4 },
              { 52619, 10, -4 },
              { 43958, 10, -4 },
              { 70517, 10, -4 },
              { 38393, 10, -4 },
              { 2391, 10, -3 },
              { 2391, 10, -3 },
              { 67052, 10, -4 },
              { 52754, 10, -4 },
              { 29929, 10, -4 },
              { 57988, 10, -4 },
              { 29929, 10, -4 },
              { 57988, 10, -4 },
              { 43958, 10, -4 },
              { 76717, 10, -4 },
              { 70541, 10, -4 },
              { 64317, 10, -4 }
            },
            y {
              { 27726, 10, -4 },
              { 7275, 10, -4 },
              { -2725, 10, -4 },
              { 2275, 10, -4 },
              { 12274, 10, -4 },
              { -2725, 10, -4 },
              { -7725, 10, -4 },
              { 7275, 10, -4 },
              { -17726, 10, -4 },
              { 2269, 10, -3 },
              { 10322, 10, -4 },
              { -5773, 10, -4 },
              { 12343, 10, -4 },
              { 22759, 10, -4 },
              { 27967, 10, -4 },
              { -22726, 10, -4 },
              { -22726, 10, -4 },
              { -32726, 10, -4 },
              { -32726, 10, -4 },
              { -37726, 10, -4 },
              { 37726, 10, -4 },
              { 25727, 10, -4 },
              { 16215, 10, -4 },
              { -11666, 10, -4 },
              { 9181, 10, -4 },
              { 34167, 10, -4 },
              { -19626, 10, -4 },
              { -19626, 10, -4 },
              { -35826, 10, -4 },
              { -35826, 10, -4 },
              { -43926, 10, -4 },
              { 37702, 10, -4 },
              { 43925, 10, -4 },
              { 37749, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
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              },
              aid1 {
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                2,
                2,
                3,
                3,
                4,
                4,
                5,
                5,
                6,
                6,
                8,
                9,
                9,
                10,
                13,
                14,
                16,
                17,
                18,
                19
              },
              aid2 {
                5,
                6,
                11,
                7,
                8,
                11,
                12,
                8,
                10,
                7,
                12,
                13,
                16,
                17,
                15,
                14,
                15,
                18,
                19,
                20,
                20
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 358, 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 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 2
      },
      {
        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 '00000371C07B20000000000000000000000000000001600000003C60
80000000000058B1F400001E00000000000C0CC19E063FD6B70C1C00A0033467640082882D3132
A009D8203E7C988C6EE2C4F9DB9434286EC01BC8E827B0D0830E00400002000000200080000400
000040000000000000'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 "7-methoxy-4-phenyl-imidazo[1,5-a]quinoxaline"
      },
      {
        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 "7-methoxy-4-phenylimidazo[1,5-a]quinoxaline"
      },
      {
        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 "7-methoxy-4-phenylimidazo[1,5-a]quinoxaline"
      },
      {
        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 "7-methoxy-4-phenylimidazo[1,5-a]quinoxaline"
      },
      {
        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 "7-methoxy-4-phenyl-imidazo[1,5-a]quinoxaline"
      },
      {
        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 "7-methoxy-4-phenyl-imidazo[1,5-a]quinoxaline"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C17H13N3O/c1-21-13-7-8-15-14(9-13)19-17(12-5-3-2-
4-6-12)16-10-18-11-20(15)16/h2-11H,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "OTPNPWBHEBUFLI-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 { 38, 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 "275.105862047"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C17H13N3O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "275.30"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC2=C(C=C1)N3C=NC=C3C(=N2)C4=CC=CC=C4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC2=C(C=C1)N3C=NC=C3C(=N2)C4=CC=CC=C4"
      },
      {
        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 { 394, 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 "275.105862047"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}