PC-Compounds ::= {
  {
    id {
      id cid 68137422
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        16,
        16,
        17,
        18,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        13,
        21,
        15,
        22,
        17,
        23,
        19,
        24,
        9,
        18,
        7,
        9,
        10,
        8,
        11,
        14,
        16,
        12,
        13,
        25,
        18,
        26,
        15,
        27,
        15,
        17,
        28,
        20,
        29,
        19,
        30,
        20,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 80553, 10, -4 },
              { 63118, 10, -4 },
              { 6358, 10, -3 },
              { 54641, 10, -4 },
              { 6358, 10, -3 },
              { 63465, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 72641, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 72067, 10, -4 },
              { 3732, 10, -3 },
              { 54747, 10, -4 },
              { 71951, 10, -4 },
              { 72641, 10, -4 },
              { 63233, 10, -4 },
              { 54632, 10, -4 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 8927, 10, -3 },
              { 544, 10, -2 },
              { 45981, 10, -4 },
              { 77998, 10, -4 },
              { 45981, 10, -4 },
              { 77472, 10, -4 },
              { 49414, 10, -4 },
              { 77998, 10, -4 },
              { 49227, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 },
              { 2246, 10, -3 },
              { 2866, 10, -3 },
              { 3486, 10, -3 },
              { 86233, 10, -4 },
              { 94675, 10, -4 },
              { 92308, 10, -4 },
              { 57438, 10, -4 },
              { 48996, 10, -4 },
              { 51363, 10, -4 }
            },
            y {
              { -7622, 10, -4 },
              { -27622, 10, -4 },
              { 22923, 10, -4 },
              { 32722, 10, -4 },
              { -27968, 10, -4 },
              { -12622, 10, -4 },
              { -7275, 10, -4 },
              { 2724, 10, -4 },
              { -22622, 10, -4 },
              { -7622, 10, -4 },
              { -12414, 10, -4 },
              { -27622, 10, -4 },
              { -12622, 10, -4 },
              { 7824, 10, -4 },
              { -22622, 10, -4 },
              { 7624, 10, -4 },
              { 17823, 10, -4 },
              { -2283, 10, -3 },
              { 22723, 10, -4 },
              { 17623, 10, -4 },
              { -12622, 10, -4 },
              { -37622, 10, -4 },
              { 18024, 10, -4 },
              { 37622, 10, -4 },
              { -1422, 10, -4 },
              { -9293, 10, -4 },
              { -33822, 10, -4 },
              { 4786, 10, -4 },
              { 4462, 10, -4 },
              { -25951, 10, -4 },
              { 20661, 10, -4 },
              { -7252, 10, -4 },
              { -15722, 10, -4 },
              { -17991, 10, -4 },
              { -37622, 10, -4 },
              { -43822, 10, -4 },
              { -37622, 10, -4 },
              { 12619, 10, -4 },
              { 14986, 10, -4 },
              { 23428, 10, -4 },
              { 43027, 10, -4 },
              { 40659, 10, -4 },
              { 32217, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                6,
                7,
                8,
                8,
                9,
                10,
                11,
                12,
                13,
                14,
                16,
                17,
                19
              },
              aid2 {
                9,
                18,
                7,
                9,
                10,
                11,
                14,
                16,
                12,
                13,
                18,
                15,
                15,
                17,
                20,
                19,
                20
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 394, 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 5
      },
      {
        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 0
      },
      {
        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 5
      },
      {
        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 '00000371E07A38000000000000000000000000000000000000003C60
80000000000000B1F400001E00000000000C0CC19E063EC6F2081400A003346744008288203122
2008D8203EEC980D26E2C4B19B84302A66C019CAE807B0D0F30EA0400102000240004080020400
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 "4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-quinoline"
      },
      {
        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 "4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-quinoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-quinoline"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C19H19NO4/c1-21-16-6-5-12(9-17(16)22-2)13-7-8-20-
15-11-19(24-4)18(23-3)10-14(13)15/h5-11H,1-4H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "WLRCNOTUDBBIEE-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 37, 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 "325.13140809"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C19H19NO4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "325.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC1=C(C=C(C=C1)C2=C3C=C(C(=CC3=NC=C2)OC)OC)OC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC1=C(C=C(C=C1)C2=C3C=C(C(=CC3=NC=C2)OC)OC)OC"
      },
      {
        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 { 498, 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 "325.13140809"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}