PC-Compounds ::= {
  {
    id {
      id cid 57401870
    },
    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,
        39,
        40,
        41,
        42,
        43,
        44
      },
      element {
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        25,
        26,
        26,
        26
      },
      aid2 {
        10,
        4,
        7,
        10,
        11,
        17,
        5,
        8,
        6,
        9,
        7,
        11,
        27,
        12,
        28,
        13,
        29,
        14,
        30,
        13,
        31,
        32,
        15,
        16,
        18,
        33,
        19,
        34,
        20,
        21,
        25,
        35,
        25,
        36,
        23,
        37,
        24,
        38,
        23,
        24,
        26,
        39,
        40,
        41,
        42,
        43,
        44
      },
      order {
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          39,
          40,
          41,
          42,
          43,
          44
        },
        conformers {
          {
            x {
              { 43211, 10, -4 },
              { 46783, 10, -4 },
              { 59674, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 46783, 10, -4 },
              { 52619, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 49889, 10, -4 },
              { 49889, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 59674, 10, -4 },
              { 66353, 10, -4 },
              { 62781, 10, -4 },
              { 62781, 10, -4 },
              { 76138, 10, -4 },
              { 72566, 10, -4 },
              { 56103, 10, -4 },
              { 72566, 10, -4 },
              { 68994, 10, -4 },
              { 59209, 10, -4 },
              { 75673, 10, -4 },
              { 79244, 10, -4 },
              { 72101, 10, -4 },
              { 58819, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 45749, 10, -4 },
              { 14631, 10, -4 },
              { 14631, 10, -4 },
              { 64427, 10, -4 },
              { 5864, 10, -3 },
              { 80279, 10, -4 },
              { 74492, 10, -4 },
              { 50036, 10, -4 },
              { 76707, 10, -4 },
              { 55069, 10, -4 },
              { 81739, 10, -4 },
              { 85311, 10, -4 },
              { 77994, 10, -4 },
              { 74027, 10, -4 },
              { 66208, 10, -4 }
            },
            y {
              { -38222, 10, -4 },
              { -21274, 10, -4 },
              { 6388, 10, -4 },
              { -18227, 10, -4 },
              { -8227, 10, -4 },
              { -5179, 10, -4 },
              { -13227, 10, -4 },
              { -23227, 10, -4 },
              { -3227, 10, -4 },
              { -30779, 10, -4 },
              { 4326, 10, -4 },
              { -18227, 10, -4 },
              { -8227, 10, -4 },
              { -32841, 10, -4 },
              { -25398, 10, -4 },
              { -42347, 10, -4 },
              { 15893, 10, -4 },
              { -27461, 10, -4 },
              { -44409, 10, -4 },
              { 23336, 10, -4 },
              { 17955, 10, -4 },
              { 34904, 10, -4 },
              { 32841, 10, -4 },
              { 27461, 10, -4 },
              { -36966, 10, -4 },
              { 44409, 10, -4 },
              { -13227, 10, -4 },
              { -29427, 10, -4 },
              { 2973, 10, -4 },
              { 894, 10, -3 },
              { -21327, 10, -4 },
              { -5127, 10, -4 },
              { -19505, 10, -4 },
              { -46961, 10, -4 },
              { -22846, 10, -4 },
              { -50302, 10, -4 },
              { 22058, 10, -4 },
              { 13341, 10, -4 },
              { 37456, 10, -4 },
              { 28739, 10, -4 },
              { -38244, 10, -4 },
              { 42483, 10, -4 },
              { 50302, 10, -4 },
              { 46335, 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,
                aromatic
              },
              aid1 {
                2,
                2,
                4,
                4,
                5,
                5,
                6,
                8,
                9,
                12,
                14,
                14,
                15,
                16,
                17,
                17,
                18,
                19,
                20,
                21,
                22,
                22
              },
              aid2 {
                4,
                7,
                5,
                8,
                6,
                9,
                7,
                12,
                13,
                13,
                15,
                16,
                18,
                19,
                20,
                21,
                25,
                25,
                23,
                24,
                23,
                24
              }
            }
          }
        }
      }
    },
    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 { 502, 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 2
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 3
      },
      {
        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 '00000371E07B20000000000000000000000000000001600000003060
C000000000005801F400001E00000000000C08C19E043EC0F30C1000A803357754008280203502
2008D8213864D80820F2C09591842108608600C8C9871888C08E88000000000200001000000000
040000000000000000'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 "phenyl-[3-(p-tolyliminomethyl)indol-1-yl]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 "[3-[(4-methylphenyl)iminomethyl]-1-indolyl]-phenylmethanone"
      },
      {
        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 "[3-[(4-methylphenyl)iminomethyl]indol-1-yl]-phenylmethanone"
      },
      {
        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 "[3-[(4-methylphenyl)iminomethyl]indol-1-yl]-phenylmethanone"
      },
      {
        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 "[3-[(4-methylphenyl)iminomethyl]indol-1-yl]-phenyl-methano
ne"
      },
      {
        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 "phenyl-[3-(p-tolyliminomethyl)indol-1-yl]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/C23H18N2O/c1-17-11-13-20(14-12-17)24-15-19-16-25(
22-10-6-5-9-21(19)22)23(26)18-7-3-2-4-8-18/h2-16H,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "RHVGWXKMQNCFMA-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 { 52, 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 "338.141913202"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C23H18N2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "338.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC=C(C=C1)N=CC2=CN(C3=CC=CC=C32)C(=O)C4=CC=CC=C4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC=C(C=C1)N=CC2=CN(C3=CC=CC=C32)C(=O)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 "2021.10.14"
        },
        value fval { 344, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "338.141913202"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}