PC-Compounds ::= {
  {
    id {
      id cid 56846688
    },
    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
      },
      element {
        o,
        o,
        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,
        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,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        25,
        26,
        26
      },
      aid2 {
        25,
        48,
        27,
        49,
        5,
        6,
        8,
        11,
        12,
        9,
        10,
        7,
        28,
        29,
        13,
        30,
        31,
        14,
        32,
        33,
        11,
        15,
        12,
        16,
        17,
        18,
        19,
        20,
        34,
        35,
        36,
        21,
        37,
        22,
        38,
        23,
        39,
        24,
        40,
        25,
        41,
        26,
        42,
        23,
        43,
        24,
        44,
        45,
        46,
        27,
        27,
        47
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
          44,
          45,
          46,
          47,
          48,
          49
        },
        conformers {
          {
            x {
              { 89962, 10, -4 },
              { 89962, 10, -4 },
              { 4666, 10, -3 },
              { 4666, 10, -3 },
              { 4666, 10, -3 },
              { 55321, 10, -4 },
              { 55321, 10, -4 },
              { 38, 10, -1 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 38, 10, -1 },
              { 55321, 10, -4 },
              { 63981, 10, -4 },
              { 38, 10, -1 },
              { 29061, 10, -4 },
              { 6426, 10, -3 },
              { 29061, 10, -4 },
              { 6426, 10, -3 },
              { 72641, 10, -4 },
              { 63981, 10, -4 },
              { 2, 10, 0 },
              { 73321, 10, -4 },
              { 2, 10, 0 },
              { 73321, 10, -4 },
              { 81301, 10, -4 },
              { 72641, 10, -4 },
              { 81301, 10, -4 },
              { 57441, 10, -4 },
              { 61426, 10, -4 },
              { 532, 10, -2 },
              { 49215, 10, -4 },
              { 31894, 10, -4 },
              { 3588, 10, -3 },
              { 442, 10, -2 },
              { 38, 10, -1 },
              { 318, 10, -2 },
              { 29132, 10, -4 },
              { 64188, 10, -4 },
              { 29132, 10, -4 },
              { 64188, 10, -4 },
              { 72641, 10, -4 },
              { 58612, 10, -4 },
              { 14643, 10, -4 },
              { 78678, 10, -4 },
              { 14643, 10, -4 },
              { 78678, 10, -4 },
              { 72641, 10, -4 },
              { 95331, 10, -4 },
              { 89962, 10, -4 }
            },
            y {
              { 9573, 10, -4 },
              { 29573, 10, -4 },
              { -5427, 10, -4 },
              { -35427, 10, -4 },
              { -15427, 10, -4 },
              { -427, 10, -4 },
              { 9573, 10, -4 },
              { -427, 10, -4 },
              { -20427, 10, -4 },
              { -20427, 10, -4 },
              { -30427, 10, -4 },
              { -30427, 10, -4 },
              { 14573, 10, -4 },
              { 9573, 10, -4 },
              { -1508, 10, -3 },
              { -1508, 10, -3 },
              { -35773, 10, -4 },
              { -35773, 10, -4 },
              { 9573, 10, -4 },
              { 24573, 10, -4 },
              { -20218, 10, -4 },
              { -20218, 10, -4 },
              { -30635, 10, -4 },
              { -30635, 10, -4 },
              { 14573, 10, -4 },
              { 29573, 10, -4 },
              { 24573, 10, -4 },
              { -6253, 10, -4 },
              { 65, 10, -3 },
              { 15399, 10, -4 },
              { 8497, 10, -4 },
              { 65, 10, -3 },
              { -6253, 10, -4 },
              { 9573, 10, -4 },
              { 15773, 10, -4 },
              { 9573, 10, -4 },
              { -888, 10, -3 },
              { -888, 10, -3 },
              { -41973, 10, -4 },
              { -41973, 10, -4 },
              { 3373, 10, -4 },
              { 27673, 10, -4 },
              { -17098, 10, -4 },
              { -17098, 10, -4 },
              { -33756, 10, -4 },
              { -33756, 10, -4 },
              { 35773, 10, -4 },
              { 12673, 10, -4 },
              { 35773, 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,
                5,
                5,
                9,
                9,
                10,
                10,
                11,
                12,
                13,
                13,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                22,
                25,
                26
              },
              aid2 {
                11,
                12,
                9,
                10,
                11,
                15,
                12,
                16,
                17,
                18,
                19,
                20,
                21,
                22,
                23,
                24,
                25,
                26,
                23,
                24,
                27,
                27
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        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 { 451, 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 5
      },
      {
        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 '00000371E07B30000000000000000000000000000000000000003C60
C1000000000000B1FC00001E00000800000C0CC19E0432C6F3081200A003246244008280202122
200898203EEC980926E2C2D1D384740964C011C9D80790D0F20E20000100000240004000020000
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-[2-[acridin-9-yl(ethyl)amino]ethyl]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-[2-[9-acridinyl(ethyl)amino]ethyl]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-[2-[acridin-9-yl(ethyl)amino]ethyl]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-[2-[acridin-9-yl(ethyl)amino]ethyl]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-[2-[acridin-9-yl(ethyl)amino]ethyl]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-[2-[acridin-9-yl(ethyl)amino]ethyl]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/C23H22N2O2/c1-2-25(14-13-16-11-12-21(26)22(27)15-
16)23-17-7-3-5-9-19(17)24-20-10-6-4-8-18(20)23/h3-12,15,26-27H,2,13-14H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "UWSBYBNAUPCOEE-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 { 53, 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 "358.168127949"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C23H22N2O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "358.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCN(CCC1=CC(=C(C=C1)O)O)C2=C3C=CC=CC3=NC4=CC=CC=C42"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCN(CCC1=CC(=C(C=C1)O)O)C2=C3C=CC=CC3=NC4=CC=CC=C42"
      },
      {
        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 "358.168127949"
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}