PC-Compounds ::= {
  {
    id {
      id cid 10360860
    },
    atoms {
      aid {
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        6,
        7,
        8,
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        11,
        12,
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        47,
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      },
      element {
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
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        c,
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        c,
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        h,
        h,
        h,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
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        18,
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        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        11,
        3,
        4,
        5,
        8,
        28,
        29,
        6,
        10,
        7,
        12,
        7,
        11,
        13,
        9,
        30,
        31,
        14,
        32,
        33,
        34,
        35,
        36,
        15,
        16,
        37,
        17,
        38,
        19,
        39,
        40,
        18,
        21,
        17,
        41,
        42,
        20,
        22,
        43,
        44,
        45,
        23,
        25,
        24,
        46,
        26,
        47,
        24,
        48,
        49,
        27,
        50,
        27,
        51,
        52
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
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        single,
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        single,
        double,
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        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
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          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52
        },
        conformers {
          {
            x {
              { 94706, 10, -4 },
              { 61636, 10, -4 },
              { 51695, 10, -4 },
              { 68307, 10, -4 },
              { 66569, 10, -4 },
              { 77385, 10, -4 },
              { 76354, 10, -4 },
              { 45789, 10, -4 },
              { 35847, 10, -4 },
              { 66245, 10, -4 },
              { 86045, 10, -4 },
              { 63463, 10, -4 },
              { 83033, 10, -4 },
              { 29942, 10, -4 },
              { 86045, 10, -4 },
              { 70141, 10, -4 },
              { 79926, 10, -4 },
              { 94706, 10, -4 },
              { 2, 10, 0 },
              { 94706, 10, -4 },
              { 77385, 10, -4 },
              { 103645, 10, -4 },
              { 86045, 10, -4 },
              { 77385, 10, -4 },
              { 103645, 10, -4 },
              { 112706, 10, -4 },
              { 112706, 10, -4 },
              { 53424, 10, -4 },
              { 46132, 10, -4 },
              { 44059, 10, -4 },
              { 51352, 10, -4 },
              { 37577, 10, -4 },
              { 30284, 10, -4 },
              { 72312, 10, -4 },
              { 64966, 10, -4 },
              { 60178, 10, -4 },
              { 57396, 10, -4 },
              { 891, 10, -2 },
              { 28212, 10, -4 },
              { 35505, 10, -4 },
              { 68215, 10, -4 },
              { 84067, 10, -4 },
              { 20669, 10, -4 },
              { 13836, 10, -4 },
              { 19331, 10, -4 },
              { 72016, 10, -4 },
              { 103573, 10, -4 },
              { 86045, 10, -4 },
              { 72016, 10, -4 },
              { 103573, 10, -4 },
              { 118063, 10, -4 },
              { 118063, 10, -4 }
            },
            y {
              { -3224, 10, -4 },
              { -6544, 10, -4 },
              { -5464, 10, -4 },
              { 827, 10, -4 },
              { -15174, 10, -4 },
              { -3224, 10, -4 },
              { -13112, 10, -4 },
              { -13534, 10, -4 },
              { -12454, 10, -4 },
              { 10612, 10, -4 },
              { 1776, 10, -4 },
              { -24679, 10, -4 },
              { -20555, 10, -4 },
              { -20524, 10, -4 },
              { 11776, 10, -4 },
              { -32122, 10, -4 },
              { -3006, 10, -3 },
              { 16776, 10, -4 },
              { -19444, 10, -4 },
              { 26776, 10, -4 },
              { 16776, 10, -4 },
              { 11429, 10, -4 },
              { 31776, 10, -4 },
              { 26776, 10, -4 },
              { 32122, 10, -4 },
              { 16567, 10, -4 },
              { 26984, 10, -4 },
              { 49, 10, -3 },
              { -2727, 10, -4 },
              { -19488, 10, -4 },
              { -16271, 10, -4 },
              { -65, 10, -2 },
              { -9717, 10, -4 },
              { 1189, 10, -3 },
              { 16678, 10, -4 },
              { 9333, 10, -4 },
              { -25958, 10, -4 },
              { -19276, 10, -4 },
              { -26478, 10, -4 },
              { -23261, 10, -4 },
              { -38015, 10, -4 },
              { -34675, 10, -4 },
              { -1328, 10, -3 },
              { -18775, 10, -4 },
              { -25608, 10, -4 },
              { 13676, 10, -4 },
              { 5229, 10, -4 },
              { 37976, 10, -4 },
              { 29876, 10, -4 },
              { 38322, 10, -4 },
              { 13447, 10, -4 },
              { 30104, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                4,
                5,
                5,
                6,
                7,
                12,
                13,
                15,
                15,
                16,
                18,
                18,
                20,
                20,
                21,
                22,
                23,
                25,
                26
              },
              aid2 {
                4,
                5,
                6,
                7,
                12,
                7,
                13,
                16,
                17,
                18,
                21,
                17,
                20,
                22,
                23,
                25,
                24,
                26,
                24,
                27,
                27
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 503, 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 "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 "2021.10.14"
        },
        value ival 6
      },
      {
        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 "2021.10.14"
        },
        value binary '00000371E07A20000000000000000000000000000001600000003060
C0000000000058C1F400001E00000000000C0CC19E0432C0F30C1000A803A47244008280202502
2008D8213864D80820FAC09591842188608000C8C9C71C88C08E80000200001200000000040000
240000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(2-methyl-1-pentyl-indol-3-yl)-(1-naphthyl)methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(2-methyl-1-pentyl-3-indolyl)-(1-naphthalenyl)methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(2-methyl-1-pentylindol-3-yl)-naphthalen-1-ylmethanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(2-methyl-1-pentylindol-3-yl)-naphthalen-1-ylmethanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(2-methyl-1-pentyl-indol-3-yl)-naphthalen-1-yl-methanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(1-amyl-2-methyl-indol-3-yl)-(1-naphthyl)methanone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C25H25NO/c1-3-4-9-17-26-18(2)24(22-14-7-8-16-23(2
2)26)25(27)21-15-10-12-19-11-5-6-13-20(19)21/h5-8,10-16H,3-4,9,17H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "IBBNKINXTRKICJ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 67, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "355.193614421"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C25H25NO"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "355.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCCN1C(=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCCN1C(=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43)C"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 22, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "355.193614421"
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}