PC-Compounds ::= {
  {
    id {
      id cid 43731550
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20
      },
      aid2 {
        18,
        36,
        21,
        37,
        5,
        8,
        24,
        7,
        19,
        6,
        10,
        7,
        13,
        9,
        11,
        22,
        23,
        12,
        14,
        12,
        25,
        15,
        16,
        26,
        17,
        27,
        28,
        29,
        30,
        18,
        31,
        20,
        32,
        19,
        33,
        21,
        34,
        21,
        35
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 5492, 10, -3 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 5492, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 63981, 10, -4 },
              { 3732, 10, -3 },
              { 63981, 10, -4 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 22554, 10, -4 },
              { 2654, 10, -3 },
              { 4269, 10, -3 },
              { 23291, 10, -4 },
              { 23291, 10, -4 },
              { 54848, 10, -4 },
              { 3112, 10, -3 },
              { 3732, 10, -3 },
              { 4352, 10, -3 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 69338, 10, -4 },
              { 69338, 10, -4 },
              { 14631, 10, -4 },
              { 45981, 10, -4 },
              { 23291, 10, -4 }
            },
            y {
              { 3095, 10, -3 },
              { 4095, 10, -3 },
              { -405, 10, -3 },
              { -34397, 10, -4 },
              { -1405, 10, -3 },
              { -1905, 10, -3 },
              { -2905, 10, -3 },
              { 95, 10, -3 },
              { -3405, 10, -3 },
              { -1905, 10, -3 },
              { 1095, 10, -3 },
              { -2905, 10, -3 },
              { -13703, 10, -4 },
              { -4405, 10, -3 },
              { 1595, 10, -3 },
              { 1595, 10, -3 },
              { -18842, 10, -4 },
              { 2595, 10, -3 },
              { -29258, 10, -4 },
              { 2595, 10, -3 },
              { 3095, 10, -3 },
              { 2027, 10, -4 },
              { -4876, 10, -4 },
              { -95, 10, -3 },
              { -1595, 10, -3 },
              { -3215, 10, -3 },
              { -7504, 10, -4 },
              { -4405, 10, -3 },
              { -5025, 10, -3 },
              { -4405, 10, -3 },
              { 1285, 10, -3 },
              { 1285, 10, -3 },
              { -15721, 10, -4 },
              { -32379, 10, -4 },
              { 2905, 10, -3 },
              { 3715, 10, -3 },
              { 4405, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                5,
                5,
                6,
                6,
                7,
                9,
                10,
                11,
                11,
                13,
                15,
                16,
                17,
                18,
                20
              },
              aid2 {
                7,
                19,
                6,
                10,
                7,
                13,
                9,
                12,
                12,
                15,
                16,
                17,
                18,
                20,
                19,
                21,
                21
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.01.29"
        },
        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 { 339, 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 4
      },
      {
        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 3
      },
      {
        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 3
      },
      {
        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 '00000371E07B30000000000000000000000000000000000000003C60
80000000000000B1F400001E00100800000C0CC19E043EC6F2C81200A003346744008280203122
2008D8A03EEC980926E2C2D1D384740964D011C9D807B0D0D20E28000300040240005000060008
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-[[(8-methyl-5-quinolyl)amino]methyl]benzene-1,2-diol"
      },
      {
        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-[[(8-methyl-5-quinolinyl)amino]methyl]benzene-1,2-diol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[[(8-methylquinolin-5-yl)amino]methyl]benzene-1,2-diol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[[(8-methylquinolin-5-yl)amino]methyl]benzene-1,2-diol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[[(8-methylquinolin-5-yl)amino]methyl]benzene-1,2-diol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[[(8-methyl-5-quinolyl)amino]methyl]pyrocatechol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C17H16N2O2/c1-11-4-6-14(13-3-2-8-18-17(11)13)19-1
0-12-5-7-15(20)16(21)9-12/h2-9,19-21H,10H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "TWZQSCLAWALKRB-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 { 33, 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 "280.121177757"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C17H16N2O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "280.32"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=C2C(=C(C=C1)NCC3=CC(=C(C=C3)O)O)C=CC=N2"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=C2C(=C(C=C1)NCC3=CC(=C(C=C3)O)O)C=CC=N2"
      },
      {
        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 { 654, 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 "280.121177757"
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}