PC-Compounds ::= {
  {
    id {
      id cid 56840772
    },
    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
      },
      element {
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        20,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        16,
        40,
        19,
        41,
        7,
        8,
        10,
        15,
        20,
        6,
        7,
        9,
        24,
        8,
        25,
        26,
        27,
        28,
        29,
        30,
        12,
        13,
        11,
        14,
        15,
        18,
        16,
        31,
        17,
        32,
        20,
        33,
        21,
        19,
        19,
        34,
        22,
        35,
        36,
        23,
        37,
        23,
        38,
        39
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 7,
        bottom 9,
        below 24,
        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
        },
        conformers {
          {
            x {
              { 83306, 10, -4 },
              { 75172, 10, -4 },
              { 4666, 10, -3 },
              { 4666, 10, -3 },
              { 5166, 10, -3 },
              { 4166, 10, -3 },
              { 54751, 10, -4 },
              { 3857, 10, -3 },
              { 57538, 10, -4 },
              { 4666, 10, -3 },
              { 38, 10, -1 },
              { 67483, 10, -4 },
              { 53471, 10, -4 },
              { 55321, 10, -4 },
              { 38, 10, -1 },
              { 73361, 10, -4 },
              { 59349, 10, -4 },
              { 29061, 10, -4 },
              { 69294, 10, -4 },
              { 55321, 10, -4 },
              { 29061, 10, -4 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 48846, 10, -4 },
              { 42308, 10, -4 },
              { 35596, 10, -4 },
              { 5785, 10, -3 },
              { 60414, 10, -4 },
              { 32906, 10, -4 },
              { 3547, 10, -3 },
              { 70005, 10, -4 },
              { 47305, 10, -4 },
              { 6069, 10, -3 },
              { 56827, 10, -4 },
              { 29132, 10, -4 },
              { 6069, 10, -3 },
              { 29132, 10, -4 },
              { 14643, 10, -4 },
              { 14643, 10, -4 },
              { 85828, 10, -4 },
              { 7265, 10, -3 }
            },
            y {
              { 17945, 10, -4 },
              { 36216, 10, -4 },
              { -11533, 10, -4 },
              { -41533, 10, -4 },
              { 3855, 10, -4 },
              { 3855, 10, -4 },
              { -5655, 10, -4 },
              { -5655, 10, -4 },
              { 11945, 10, -4 },
              { -21533, 10, -4 },
              { -26533, 10, -4 },
              { 109, 10, -2 },
              { 21081, 10, -4 },
              { -26533, 10, -4 },
              { -36533, 10, -4 },
              { 1899, 10, -3 },
              { 29171, 10, -4 },
              { -21187, 10, -4 },
              { 28126, 10, -4 },
              { -36533, 10, -4 },
              { -4188, 10, -3 },
              { -26325, 10, -4 },
              { -36741, 10, -4 },
              { 9379, 10, -4 },
              { 10021, 10, -4 },
              { 5144, 10, -4 },
              { -11025, 10, -4 },
              { -3134, 10, -4 },
              { -3134, 10, -4 },
              { -11025, 10, -4 },
              { 5236, 10, -4 },
              { 21729, 10, -4 },
              { -23433, 10, -4 },
              { 34835, 10, -4 },
              { -14987, 10, -4 },
              { -39633, 10, -4 },
              { -48079, 10, -4 },
              { -23204, 10, -4 },
              { -39862, 10, -4 },
              { 12281, 10, -4 },
              { 4188, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                5,
                9,
                9,
                10,
                10,
                11,
                11,
                12,
                13,
                14,
                15,
                16,
                17,
                18,
                21,
                22
              },
              aid2 {
                15,
                20,
                9,
                12,
                13,
                11,
                14,
                15,
                18,
                16,
                17,
                20,
                21,
                19,
                19,
                22,
                23,
                23
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.02.08"
        },
        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 { 405, 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 4
      },
      {
        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 2
      },
      {
        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 2
      },
      {
        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 '00000371E07B30000000000000000000000000000001600000003C60
80000000000000B1F400001E00000800000D0CC19E043CC6F3081200A003346744008280203122
2008D8203EEC980926E2C2D1D384740964C011C9D80790D0F20EA0000100000240004000020000
048000000000000000'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 "4-[1-(4-quinolyl)pyrrolidin-3-yl]benzene-1,2-diol"
      },
      {
        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 "4-[1-(4-quinolinyl)-3-pyrrolidinyl]benzene-1,2-diol"
      },
      {
        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 "4-(1-quinolin-4-ylpyrrolidin-3-yl)benzene-1,2-diol"
      },
      {
        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 "4-(1-quinolin-4-ylpyrrolidin-3-yl)benzene-1,2-diol"
      },
      {
        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 "4-(1-quinolin-4-ylpyrrolidin-3-yl)benzene-1,2-diol"
      },
      {
        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 "4-[1-(4-quinolyl)pyrrolidin-3-yl]pyrocatechol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H18N2O2/c22-18-6-5-13(11-19(18)23)14-8-10-21(1
2-14)17-7-9-20-16-4-2-1-3-15(16)17/h1-7,9,11,14,22-23H,8,10,12H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "DHDSHSAOFZRHRS-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 { 35, 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 "306.136827821"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H18N2O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "306.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CN(CC1C2=CC(=C(C=C2)O)O)C3=CC=NC4=CC=CC=C43"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "C1CN(CC1C2=CC(=C(C=C2)O)O)C3=CC=NC4=CC=CC=C43"
      },
      {
        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 { 566, 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 "306.136827821"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}