PC-Compounds ::= {
  {
    id {
      id cid 70235032
    },
    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,
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        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79
      },
      element {
        cl,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        20,
        21,
        21,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        33,
        33,
        34,
        36,
        36,
        37,
        37,
        38,
        39,
        39,
        39,
        40,
        40,
        40,
        41,
        41,
        41
      },
      aid2 {
        79,
        21,
        29,
        20,
        32,
        39,
        34,
        40,
        35,
        41,
        12,
        15,
        20,
        14,
        17,
        22,
        22,
        26,
        22,
        27,
        27,
        65,
        66,
        13,
        14,
        42,
        16,
        43,
        44,
        19,
        17,
        45,
        46,
        18,
        47,
        48,
        49,
        50,
        19,
        51,
        52,
        53,
        21,
        23,
        54,
        24,
        25,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        28,
        30,
        28,
        31,
        32,
        33,
        34,
        62,
        35,
        63,
        36,
        37,
        64,
        35,
        38,
        67,
        38,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 7,
        top 13,
        bottom 14,
        below 42,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 2,
        top 20,
        bottom 23,
        below 54,
        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,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79
        },
        conformers {
          {
            x {
              { 61337, 10, -4 },
              { 101324, 10, -4 },
              { 101324, 10, -4 },
              { 118644, 10, -4 },
              { 14061, 10, -4 },
              { 14061, 10, -4 },
              { 84003, 10, -4 },
              { 66682, 10, -4 },
              { 49362, 10, -4 },
              { 58022, 10, -4 },
              { 49362, 10, -4 },
              { 84003, 10, -4 },
              { 93103, 10, -4 },
              { 75343, 10, -4 },
              { 75343, 10, -4 },
              { 93183, 10, -4 },
              { 66682, 10, -4 },
              { 84162, 10, -4 },
              { 75182, 10, -4 },
              { 92663, 10, -4 },
              { 92663, 10, -4 },
              { 58022, 10, -4 },
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              { 84003, 10, -4 },
              { 75343, 10, -4 },
              { 40702, 10, -4 },
              { 49362, 10, -4 },
              { 40702, 10, -4 },
              { 101324, 10, -4 },
              { 31762, 10, -4 },
              { 31762, 10, -4 },
              { 109984, 10, -4 },
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              { 22702, 10, -4 },
              { 22702, 10, -4 },
              { 109984, 10, -4 },
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              { 101324, 10, -4 },
              { 127304, 10, -4 },
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              { 89348, 10, -4 },
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              { 79328, 10, -4 },
              { 71358, 10, -4 },
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              { 99284, 10, -4 },
              { 64562, 10, -4 },
              { 60577, 10, -4 },
              { 80153, 10, -4 },
              { 88136, 10, -4 },
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              { 98033, 10, -4 },
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              { 7899, 10, -4 },
              { 8461, 10, -4 },
              { 0, 10, 0 },
              { 2302, 10, -4 },
              { 71337, 10, -4 }
            },
            y {
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              { 58578, 10, -4 },
              { 38095, 10, -4 },
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              { 58336, 10, -4 },
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              { 43336, 10, -4 },
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              { 58336, 10, -4 },
              { 53268, 10, -4 },
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              { 73336, 10, -4 },
              { 42852, 10, -4 },
              { 68336, 10, -4 },
              { 37644, 10, -4 },
              { 42922, 10, -4 },
              { 73336, 10, -4 },
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              { 98336, 10, -4 },
              { 58683, 10, -4 },
              { 3799, 10, -3 },
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              { 103337, 10, -4 },
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              { 43128, 10, -4 },
              { 113337, 10, -4 },
              { 113337, 10, -4 },
              { 118337, 10, -4 },
              { 103337, 10, -4 },
              { 68578, 10, -4 },
              { 43062, 10, -4 },
              { 61478, 10, -4 },
              { 52254, 10, -4 },
              { 59121, 10, -4 },
              { 78086, 10, -4 },
              { 78086, 10, -4 },
              { 37032, 10, -4 },
              { 4396, 10, -3 },
              { 74163, 10, -4 },
              { 6726, 10, -3 },
              { 32915, 10, -4 },
              { 32884, 10, -4 },
              { 39884, 10, -4 },
              { 80236, 10, -4 },
              { 91436, 10, -4 },
              { 98336, 10, -4 },
              { 104537, 10, -4 },
              { 98336, 10, -4 },
              { 88706, 10, -4 },
              { 80236, 10, -4 },
              { 77967, 10, -4 },
              { 64883, 10, -4 },
              { 3179, 10, -3 },
              { 100237, 10, -4 },
              { 25236, 10, -4 },
              { 25236, 10, -4 },
              { 116437, 10, -4 },
              { 116437, 10, -4 },
              { 124537, 10, -4 },
              { 97967, 10, -4 },
              { 106437, 10, -4 },
              { 108706, 10, -4 },
              { 68554, 10, -4 },
              { 74778, 10, -4 },
              { 68602, 10, -4 },
              { 48443, 10, -4 },
              { 46141, 10, -4 },
              { 3768, 10, -3 },
              { 0, 10, 0 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                9,
                10,
                10,
                12,
                21,
                26,
                26,
                27,
                28,
                29,
                29,
                30,
                31,
                32,
                33,
                34,
                36,
                37
              },
              aid2 {
                22,
                26,
                22,
                27,
                13,
                23,
                28,
                30,
                28,
                31,
                32,
                33,
                34,
                35,
                36,
                37,
                35,
                38,
                38
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 889, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 9
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 8
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371F07BB8000400000000000000000000000000000000003C78
81020000000000B1F400001E00100000000D3CE19E0633F6F7481400A803277274028288292122
A00998217EEC988F6EB2C4F9DF973C2AEEC61BDAE827B0D0130E20400102000240004080020400
048000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-2,3,6,7,8,8a-
hexahydroquinoxalin-1-yl]-2-(2-methoxyphenoxy)-3-methyl-butan-1-one;hydrochlor
ide"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-2,3,6,7,8,8a-h
exahydroquinoxalin-1-yl]-2-(2-methoxyphenoxy)-3-methyl-1-butanone;hydrochloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,6,7,8,8<I>
a</I>-hexahydroquinoxalin-1-yl]-2-(2-methoxyphenoxy)-3-methylbutan-1-one;hydro
chloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,6,7,8,8a-h
exahydroquinoxalin-1-yl]-2-(2-methoxyphenoxy)-3-methylbutan-1-one;hydrochloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,6,7,8,8a
-hexahydroquinoxalin-1-yl]-2-(2-methoxyphenoxy)-3-methyl-butan-1-one;hydrochlo
ride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-2,3,6,7,8,8a-
hexahydroquinoxalin-1-yl]-2-(2-methoxyphenoxy)-3-methyl-butan-1-one;hydrochlor
ide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C30H37N5O5.ClH/c1-18(2)27(40-24-13-9-8-12-23(24)3
7-3)29(36)34-14-15-35(22-11-7-6-10-21(22)34)30-32-20-17-26(39-5)25(38-4)16-19(
20)28(31)33-30;/h8-9,11-13,16-18,21,27H,6-7,10,14-15H2,1-5H3,(H2,31,32,33);1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "JKSWTKSHIWJPMU-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "583.2561470"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C30H38ClN5O5"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "584.1"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(C)C(C(=O)N1CCN(C2=CCCCC21)C3=NC4=CC(=C(C=C4C(=N3)N)OC)O
C)OC5=CC=CC=C5OC.Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(C)C(C(=O)N1CCN(C2=CCCCC21)C3=NC4=CC(=C(C=C4C(=N3)N)OC)O
C)OC5=CC=CC=C5OC.Cl"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 112, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "583.2561470"
      }
    },
    count {
      heavy-atom 41,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 2,
      tautomers -1
    }
  }
}