PC-Compounds ::= {
  {
    id {
      id cid 62024134
    },
    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
      },
      element {
        o,
        o,
        n,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        21,
        21,
        21
      },
      aid2 {
        12,
        18,
        21,
        4,
        6,
        7,
        5,
        9,
        8,
        11,
        12,
        22,
        23,
        8,
        24,
        25,
        10,
        26,
        13,
        15,
        13,
        27,
        14,
        28,
        16,
        17,
        29,
        30,
        31,
        18,
        32,
        19,
        33,
        20,
        20,
        34,
        35,
        36,
        37,
        38
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          35,
          36,
          37,
          38
        },
        conformers {
          {
            x {
              { 75013, 10, -4 },
              { 61191, 10, -4 },
              { 55443, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 5855, 10, -3 },
              { 61279, 10, -4 },
              { 55443, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 68335, 10, -4 },
              { 2866, 10, -3 },
              { 71441, 10, -4 },
              { 2, 10, 0 },
              { 64763, 10, -4 },
              { 81226, 10, -4 },
              { 6787, 10, -3 },
              { 84333, 10, -4 },
              { 77654, 10, -4 },
              { 64298, 10, -4 },
              { 52411, 10, -4 },
              { 58344, 10, -4 },
              { 67479, 10, -4 },
              { 57369, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 23291, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 },
              { 58696, 10, -4 },
              { 85367, 10, -4 },
              { 904, 10, -2 },
              { 79581, 10, -4 },
              { 58404, 10, -4 },
              { 66224, 10, -4 },
              { 70191, 10, -4 }
            },
            y {
              { 14336, 10, -4 },
              { -27003, 10, -4 },
              { 18461, 10, -4 },
              { 21508, 10, -4 },
              { 31508, 10, -4 },
              { 8956, 10, -4 },
              { 26508, 10, -4 },
              { 34556, 10, -4 },
              { 16508, 10, -4 },
              { 21508, 10, -4 },
              { 36508, 10, -4 },
              { 6893, 10, -4 },
              { 31508, 10, -4 },
              { -2612, 10, -4 },
              { 16508, 10, -4 },
              { -10055, 10, -4 },
              { -4674, 10, -4 },
              { -1956, 10, -3 },
              { -14179, 10, -4 },
              { -21622, 10, -4 },
              { -36508, 10, -4 },
              { 8082, 10, -4 },
              { 2759, 10, -4 },
              { 26508, 10, -4 },
              { 40449, 10, -4 },
              { 10308, 10, -4 },
              { 42708, 10, -4 },
              { 34608, 10, -4 },
              { 21878, 10, -4 },
              { 13408, 10, -4 },
              { 11139, 10, -4 },
              { -8776, 10, -4 },
              { -59, 10, -4 },
              { -15458, 10, -4 },
              { -27515, 10, -4 },
              { -38434, 10, -4 },
              { -42401, 10, -4 },
              { -34582, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                4,
                4,
                5,
                5,
                7,
                9,
                10,
                11,
                14,
                14,
                16,
                17,
                18,
                19
              },
              aid2 {
                4,
                7,
                5,
                9,
                8,
                11,
                8,
                10,
                13,
                13,
                16,
                17,
                18,
                19,
                20,
                20
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.05.21"
        },
        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 { 37, 10, 1 }
      },
      {
        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 2
      },
      {
        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 4
      },
      {
        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 '00000371E07A30000000000000000000000000000001600000003060
0000000000005801F400001E00000000000C0CC19E063EC6F30C1400A803B47744008288203522
2008D821BE6CD80C26F2C4B5BB84312864C011C8E9879AD8F28E40000140000200008000028000
040000000000000000'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-(3-methoxyphenyl)-2-(6-methylindol-1-yl)ethanone"
      },
      {
        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-(3-methoxyphenyl)-2-(6-methyl-1-indolyl)ethanone"
      },
      {
        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-(3-methoxyphenyl)-2-(6-methylindol-1-yl)ethanone"
      },
      {
        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-(3-methoxyphenyl)-2-(6-methylindol-1-yl)ethanone"
      },
      {
        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-(3-methoxyphenyl)-2-(6-methylindol-1-yl)ethanone"
      },
      {
        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-(3-methoxyphenyl)-2-(6-methylindol-1-yl)ethanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C18H17NO2/c1-13-6-7-14-8-9-19(17(14)10-13)12-18(2
0)15-4-3-5-16(11-15)21-2/h3-11H,12H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "AKAAZWUDHYRSJI-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 "279.125928785"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H17NO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "279.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC2=C(C=C1)C=CN2CC(=O)C3=CC(=CC=C3)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC1=CC2=C(C=C1)C=CN2CC(=O)C3=CC(=CC=C3)OC"
      },
      {
        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 { 312, 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 "279.125928785"
      }
    },
    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
    }
  }
}