PC-Compounds ::= {
  {
    id {
      id cid 62023540
    },
    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,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        21
      },
      aid2 {
        9,
        17,
        20,
        4,
        5,
        7,
        6,
        10,
        9,
        22,
        23,
        8,
        11,
        8,
        24,
        25,
        12,
        13,
        26,
        14,
        27,
        15,
        16,
        14,
        28,
        29,
        18,
        30,
        19,
        31,
        18,
        19,
        32,
        33,
        21,
        34,
        35,
        36,
        37,
        38
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        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,
          33,
          34,
          35,
          36,
          37,
          38
        },
        conformers {
          {
            x {
              { 66353, 10, -4 },
              { 72101, 10, -4 },
              { 46783, 10, -4 },
              { 3732, 10, -3 },
              { 49889, 10, -4 },
              { 3732, 10, -3 },
              { 52619, 10, -4 },
              { 46783, 10, -4 },
              { 59674, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 62781, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 56103, 10, -4 },
              { 72566, 10, -4 },
              { 68994, 10, -4 },
              { 59209, 10, -4 },
              { 75673, 10, -4 },
              { 81886, 10, -4 },
              { 84993, 10, -4 },
              { 43751, 10, -4 },
              { 49684, 10, -4 },
              { 58819, 10, -4 },
              { 48709, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 50036, 10, -4 },
              { 76707, 10, -4 },
              { 55069, 10, -4 },
              { 81739, 10, -4 },
              { 88024, 10, -4 },
              { 82092, 10, -4 },
              { 79099, 10, -4 },
              { 86919, 10, -4 },
              { 90886, 10, -4 }
            },
            y {
              { 1743, 10, -3 },
              { -28034, 10, -4 },
              { 21554, 10, -4 },
              { 24602, 10, -4 },
              { 12049, 10, -4 },
              { 34602, 10, -4 },
              { 29602, 10, -4 },
              { 37649, 10, -4 },
              { 9987, 10, -4 },
              { 19602, 10, -4 },
              { 39602, 10, -4 },
              { 482, 10, -4 },
              { 24602, 10, -4 },
              { 34602, 10, -4 },
              { -6961, 10, -4 },
              { -1581, 10, -4 },
              { -18529, 10, -4 },
              { -16467, 10, -4 },
              { -11086, 10, -4 },
              { -30096, 10, -4 },
              { -39602, 10, -4 },
              { 11175, 10, -4 },
              { 5852, 10, -4 },
              { 29602, 10, -4 },
              { 43542, 10, -4 },
              { 13402, 10, -4 },
              { 45802, 10, -4 },
              { 21502, 10, -4 },
              { 37702, 10, -4 },
              { -5683, 10, -4 },
              { 3034, 10, -4 },
              { -21081, 10, -4 },
              { -12364, 10, -4 },
              { -29223, 10, -4 },
              { -239, 10, -2 },
              { -41528, 10, -4 },
              { -45495, 10, -4 },
              { -37675, 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,
                6,
                6,
                7,
                10,
                11,
                12,
                12,
                13,
                15,
                16,
                17,
                17
              },
              aid2 {
                4,
                7,
                6,
                10,
                8,
                11,
                8,
                13,
                14,
                15,
                16,
                14,
                18,
                19,
                18,
                19
              }
            }
          }
        }
      }
    },
    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 { 349, 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 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 5
      },
      {
        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
0000000000005801F400001E00000000000C0CE19E063EC6F30C1400A803B47744008288203522
2008D821BE6CD80C26F2C4B5BB863928E4C011C8E98798CC80CE20000000000200004000000000
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-(4-ethoxyphenyl)-2-indol-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-(4-ethoxyphenyl)-2-(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-(4-ethoxyphenyl)-2-indol-1-ylethanone"
      },
      {
        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-(4-ethoxyphenyl)-2-indol-1-ylethanone"
      },
      {
        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-(4-ethoxyphenyl)-2-indol-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 "2-indol-1-yl-1-p-phenetyl-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/c1-2-21-16-9-7-15(8-10-16)18(20)13-19-1
2-11-14-5-3-4-6-17(14)19/h3-12H,2,13H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "WOBOLJMVCKIKES-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 "CCOC1=CC=C(C=C1)C(=O)CN2C=CC3=CC=CC=C32"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCOC1=CC=C(C=C1)C(=O)CN2C=CC3=CC=CC=C32"
      },
      {
        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
    }
  }
}