PC-Compounds ::= {
  {
    id {
      id cid 58895109
    },
    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,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52
      },
      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,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        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,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30
      },
      aid2 {
        8,
        4,
        6,
        8,
        4,
        7,
        32,
        5,
        31,
        11,
        12,
        10,
        33,
        34,
        9,
        13,
        9,
        14,
        20,
        21,
        16,
        35,
        17,
        36,
        18,
        37,
        19,
        38,
        16,
        17,
        22,
        39,
        40,
        19,
        41,
        42,
        23,
        43,
        24,
        44,
        26,
        27,
        25,
        45,
        25,
        46,
        47,
        28,
        48,
        29,
        49,
        30,
        50,
        30,
        51,
        52
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 2,
        top 3,
        bottom 5,
        below 31,
        parity any,
        type tetrahedral
      }
    },
    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,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52
        },
        conformers {
          {
            x {
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 63981, 10, -4 },
              { 63981, 10, -4 },
              { 38, 10, -1 },
              { 4666, 10, -3 },
              { 38, 10, -1 },
              { 63981, 10, -4 },
              { 72641, 10, -4 },
              { 63981, 10, -4 },
              { 29061, 10, -4 },
              { 29061, 10, -4 },
              { 81301, 10, -4 },
              { 81301, 10, -4 },
              { 72641, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 72641, 10, -4 },
              { 55321, 10, -4 },
              { 89962, 10, -4 },
              { 72641, 10, -4 },
              { 55321, 10, -4 },
              { 63981, 10, -4 },
              { 98622, 10, -4 },
              { 89962, 10, -4 },
              { 107282, 10, -4 },
              { 98622, 10, -4 },
              { 107282, 10, -4 },
              { 55321, 10, -4 },
              { 4666, 10, -3 },
              { 66101, 10, -4 },
              { 70087, 10, -4 },
              { 72641, 10, -4 },
              { 58612, 10, -4 },
              { 29132, 10, -4 },
              { 29132, 10, -4 },
              { 86671, 10, -4 },
              { 72641, 10, -4 },
              { 14643, 10, -4 },
              { 14643, 10, -4 },
              { 7801, 10, -3 },
              { 49951, 10, -4 },
              { 7801, 10, -3 },
              { 49951, 10, -4 },
              { 63981, 10, -4 },
              { 98622, 10, -4 },
              { 84592, 10, -4 },
              { 112651, 10, -4 },
              { 98622, 10, -4 },
              { 112651, 10, -4 }
            },
            y {
              { 2, 10, 0 },
              { 5, 10, -1 },
              { -1, 10, 0 },
              { -5, 10, -1 },
              { -1, 10, 0 },
              { 1, 10, 0 },
              { -5, 10, -1 },
              { 1, 10, 0 },
              { 5, 10, -1 },
              { 2, 10, 0 },
              { -5, 10, -1 },
              { -2, 10, 0 },
              { -10347, 10, -4 },
              { 10347, 10, -4 },
              { -2, 10, 0 },
              { -1, 10, 0 },
              { -25, 10, -1 },
              { -5208, 10, -4 },
              { 5208, 10, -4 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { -25, 10, -1 },
              { 35, 10, -1 },
              { 35, 10, -1 },
              { 4, 10, 0 },
              { -2, 10, 0 },
              { -35, 10, -1 },
              { -25, 10, -1 },
              { -4, 10, 0 },
              { -35, 10, -1 },
              { -112, 10, -2 },
              { -162, 10, -2 },
              { 4174, 10, -4 },
              { 11077, 10, -4 },
              { 12, 10, -2 },
              { -231, 10, -2 },
              { -16546, 10, -4 },
              { 16546, 10, -4 },
              { -69, 10, -2 },
              { -312, 10, -2 },
              { -8329, 10, -4 },
              { 8329, 10, -4 },
              { 219, 10, -2 },
              { 219, 10, -2 },
              { 381, 10, -2 },
              { 381, 10, -2 },
              { 462, 10, -2 },
              { -138, 10, -2 },
              { -381, 10, -2 },
              { -219, 10, -2 },
              { -462, 10, -2 },
              { -381, 10, -2 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                5,
                5,
                7,
                7,
                9,
                10,
                10,
                11,
                12,
                13,
                14,
                15,
                15,
                18,
                20,
                21,
                22,
                22,
                23,
                24,
                26,
                27,
                28,
                29
              },
              aid2 {
                5,
                11,
                12,
                9,
                13,
                14,
                20,
                21,
                16,
                17,
                18,
                19,
                16,
                17,
                19,
                23,
                24,
                26,
                27,
                25,
                25,
                28,
                29,
                30,
                30
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 557, 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 1
      },
      {
        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 '00000371E07B20000000000000000000000000000000000000003C60
C1820000000000B15400001E00100000000C08C1980431C083C000008802255250008200002502
000888810864C888203AC0D591842188689702C8C9E71888C08EC0000000000200008000000000
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 "3-benzyl-2-(4-phenylphenyl)-1,2-dihydroquinazolin-4-one"
      },
      {
        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 "3-(phenylmethyl)-2-(4-phenylphenyl)-1,2-dihydroquinazolin-
4-one"
      },
      {
        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 "3-benzyl-2-(4-phenylphenyl)-1,2-dihydroquinazolin-4-one"
      },
      {
        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 "3-benzyl-2-(4-phenylphenyl)-1,2-dihydroquinazolin-4-one"
      },
      {
        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 "3-(phenylmethyl)-2-(4-phenylphenyl)-1,2-dihydroquinazolin-
4-one"
      },
      {
        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 "3-benzyl-2-(4-phenylphenyl)-1,2-dihydroquinazolin-4-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C27H22N2O/c30-27-24-13-7-8-14-25(24)28-26(29(27)1
9-20-9-3-1-4-10-20)23-17-15-22(16-18-23)21-11-5-2-6-12-21/h1-18,26,28H,19H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "KKOMONKBHLDURQ-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 { 59, 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 "390.173213330"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C27H22N2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "390.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C=C1)CN2C(NC3=CC=CC=C3C2=O)C4=CC=C(C=C4)C5=CC=CC=C5"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1=CC=C(C=C1)CN2C(NC3=CC=CC=C3C2=O)C4=CC=C(C=C4)C5=CC=CC=C5"
      },
      {
        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 { 323, 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 "390.173213330"
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}