PC-Compounds ::= {
  {
    id {
      id cid 2392210
    },
    atoms {
      aid {
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        2,
        3,
        4,
        5,
        6,
        7,
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        55,
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      },
      element {
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        o,
        o,
        n,
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        c,
        c,
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        c,
        c,
        c,
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        c,
        c,
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        h,
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        h,
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        h,
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        h,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        31,
        31,
        31
      },
      aid2 {
        16,
        22,
        10,
        30,
        31,
        5,
        7,
        11,
        6,
        10,
        8,
        9,
        8,
        14,
        32,
        20,
        21,
        15,
        18,
        33,
        13,
        17,
        34,
        35,
        16,
        36,
        37,
        19,
        38,
        23,
        24,
        39,
        40,
        27,
        41,
        42,
        19,
        43,
        44,
        28,
        45,
        29,
        46,
        25,
        26,
        25,
        47,
        26,
        48,
        49,
        50,
        51,
        52,
        53,
        30,
        54,
        30,
        55,
        56,
        57,
        58
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        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,
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          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,
          53,
          54,
          55,
          56,
          57,
          58
        },
        conformers {
          {
            x {
              { 27144, 10, -4 },
              { 63642, 10, -4 },
              { 96587, 10, -4 },
              { 41288, 10, -4 },
              { 50751, 10, -4 },
              { 56587, 10, -4 },
              { 41288, 10, -4 },
              { 50751, 10, -4 },
              { 66587, 10, -4 },
              { 53857, 10, -4 },
              { 32628, 10, -4 },
              { 26678, 10, -4 },
              { 23572, 10, -4 },
              { 32628, 10, -4 },
              { 47179, 10, -4 },
              { 3025, 10, -3 },
              { 2, 10, 0 },
              { 23968, 10, -4 },
              { 23968, 10, -4 },
              { 71587, 10, -4 },
              { 71587, 10, -4 },
              { 33822, 10, -4 },
              { 50286, 10, -4 },
              { 37394, 10, -4 },
              { 43607, 10, -4 },
              { 30715, 10, -4 },
              { 23107, 10, -4 },
              { 81587, 10, -4 },
              { 81587, 10, -4 },
              { 86587, 10, -4 },
              { 101587, 10, -4 },
              { 52677, 10, -4 },
              { 32628, 10, -4 },
              { 30504, 10, -4 },
              { 32148, 10, -4 },
              { 19746, 10, -4 },
              { 18103, 10, -4 },
              { 32628, 10, -4 },
              { 34076, 10, -4 },
              { 3572, 10, -3 },
              { 16174, 10, -4 },
              { 14531, 10, -4 },
              { 18599, 10, -4 },
              { 18599, 10, -4 },
              { 68487, 10, -4 },
              { 68487, 10, -4 },
              { 56352, 10, -4 },
              { 35468, 10, -4 },
              { 45533, 10, -4 },
              { 24649, 10, -4 },
              { 17213, 10, -4 },
              { 25033, 10, -4 },
              { 29, 10, -1 },
              { 84687, 10, -4 },
              { 84687, 10, -4 },
              { 106956, 10, -4 },
              { 104687, 10, -4 },
              { 96218, 10, -4 }
            },
            y {
              { -6961, 10, -4 },
              { 20748, 10, -4 },
              { 40363, 10, -4 },
              { 35363, 10, -4 },
              { 32316, 10, -4 },
              { 40363, 10, -4 },
              { 45363, 10, -4 },
              { 4841, 10, -3 },
              { 40363, 10, -4 },
              { 22811, 10, -4 },
              { 30363, 10, -4 },
              { -33415, 10, -4 },
              { -2391, 10, -3 },
              { 50363, 10, -4 },
              { 15368, 10, -4 },
              { -16467, 10, -4 },
              { -40858, 10, -4 },
              { 35363, 10, -4 },
              { 45363, 10, -4 },
              { 31703, 10, -4 },
              { 49023, 10, -4 },
              { 482, 10, -4 },
              { 5862, 10, -4 },
              { 1743, 10, -3 },
              { -1581, 10, -4 },
              { 9987, 10, -4 },
              { -50363, 10, -4 },
              { 31703, 10, -4 },
              { 49023, 10, -4 },
              { 40363, 10, -4 },
              { 49023, 10, -4 },
              { 54304, 10, -4 },
              { 24163, 10, -4 },
              { -38294, 10, -4 },
              { -30495, 10, -4 },
              { -19031, 10, -4 },
              { -2683, 10, -3 },
              { 56563, 10, -4 },
              { -21346, 10, -4 },
              { -13546, 10, -4 },
              { -35979, 10, -4 },
              { -43778, 10, -4 },
              { 32263, 10, -4 },
              { 48463, 10, -4 },
              { 26334, 10, -4 },
              { 54393, 10, -4 },
              { 4584, 10, -4 },
              { 23323, 10, -4 },
              { -7474, 10, -4 },
              { 11265, 10, -4 },
              { -52289, 10, -4 },
              { -56256, 10, -4 },
              { -48437, 10, -4 },
              { 26334, 10, -4 },
              { 54393, 10, -4 },
              { 45923, 10, -4 },
              { 54393, 10, -4 },
              { 52123, 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 {
                4,
                4,
                4,
                5,
                6,
                7,
                7,
                9,
                9,
                11,
                14,
                15,
                15,
                18,
                20,
                21,
                22,
                22,
                23,
                24,
                28,
                29
              },
              aid2 {
                5,
                7,
                11,
                6,
                8,
                8,
                14,
                20,
                21,
                18,
                19,
                23,
                24,
                19,
                28,
                29,
                25,
                26,
                25,
                26,
                30,
                30
              }
            }
          }
        }
      }
    },
    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 { 551, 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 3
      },
      {
        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 9
      },
      {
        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 '00000371E07A30000000000000000000000000000001600000003C60
8000000000005801F400001E00000000000C0CE19E063EC6B30C1C00A803B47744008288203722
2008D821BE6CD80C26F2C4B5BB863928E4C011C8E98798CDF0DEA0000000000000004000000000
000000000000000000'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-(4-methoxyphenyl)indolizin-3-yl]-(4-pentoxyphenyl)metha
none"
      },
      {
        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-(4-methoxyphenyl)-3-indolizinyl]-(4-pentoxyphenyl)metha
none"
      },
      {
        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-(4-methoxyphenyl)indolizin-3-yl]-(4-pentoxyphenyl)metha
none"
      },
      {
        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-(4-methoxyphenyl)indolizin-3-yl]-(4-pentoxyphenyl)metha
none"
      },
      {
        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-(4-methoxyphenyl)indolizin-3-yl]-(4-pentoxyphenyl)metha
none"
      },
      {
        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 "(4-amoxyphenyl)-[2-(4-methoxyphenyl)indolizin-3-yl]methano
ne"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C27H27NO3/c1-3-4-7-18-31-24-15-11-21(12-16-24)27(
29)26-25(19-22-8-5-6-17-28(22)26)20-9-13-23(30-2)14-10-20/h5-6,8-17,19H,3-4,7,
18H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "IYCJUIWMPHWNLE-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 { 75, 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 "413.19909372"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C27H27NO3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "413.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCCOC1=CC=C(C=C1)C(=O)C2=C(C=C3N2C=CC=C3)C4=CC=C(C=C4)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCCOC1=CC=C(C=C1)C(=O)C2=C(C=C3N2C=CC=C3)C4=CC=C(C=C4)OC"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 399, 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 "413.19909372"
      }
    },
    count {
      heavy-atom 31,
      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
    }
  }
}