PC-Compounds ::= {
  {
    id {
      id cid 4020
    },
    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
      },
      element {
        cl,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19
      },
      aid2 {
        20,
        5,
        27,
        5,
        7,
        8,
        7,
        11,
        6,
        10,
        9,
        12,
        9,
        11,
        21,
        22,
        13,
        14,
        15,
        23,
        24,
        16,
        25,
        17,
        26,
        18,
        28,
        19,
        29,
        17,
        30,
        31,
        20,
        32,
        20,
        33
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 2,
        top 3,
        bottom 6,
        below 10,
        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
        },
        conformers {
          {
            x {
              { 88316, 10, -4 },
              { 50274, 10, -4 },
              { 53364, 10, -4 },
              { 4837, 10, -3 },
              { 50274, 10, -4 },
              { 40274, 10, -4 },
              { 45274, 10, -4 },
              { 61391, 10, -4 },
              { 37183, 10, -4 },
              { 59784, 10, -4 },
              { 58311, 10, -4 },
              { 33424, 10, -4 },
              { 27029, 10, -4 },
              { 67216, 10, -4 },
              { 61863, 10, -4 },
              { 23219, 10, -4 },
              { 2, 10, 0 },
              { 76726, 10, -4 },
              { 71374, 10, -4 },
              { 78805, 10, -4 },
              { 67051, 10, -4 },
              { 64502, 10, -4 },
              { 57664, 10, -4 },
              { 64375, 10, -4 },
              { 35408, 10, -4 },
              { 25182, 10, -4 },
              { 44904, 10, -4 },
              { 65927, 10, -4 },
              { 57256, 10, -4 },
              { 19088, 10, -4 },
              { 1394, 10, -3 },
              { 81334, 10, -4 },
              { 72663, 10, -4 }
            },
            y {
              { 16797, 10, -4 },
              { 14436, 10, -4 },
              { -5074, 10, -4 },
              { -20398, 10, -4 },
              { 4436, 10, -4 },
              { 4436, 10, -4 },
              { -10952, 10, -4 },
              { -10938, 10, -4 },
              { -5074, 10, -4 },
              { 7527, 10, -4 },
              { -2039, 10, -3 },
              { 12284, 10, -4 },
              { -7397, 10, -4 },
              { 835, 10, -4 },
              { 17308, 10, -4 },
              { 10197, 10, -4 },
              { 29, 10, -3 },
              { 3925, 10, -4 },
              { 20398, 10, -4 },
              { 13707, 10, -4 },
              { -13468, 10, -4 },
              { -5575, 10, -4 },
              { -26556, 10, -4 },
              { -2168, 10, -3 },
              { 18158, 10, -4 },
              { -13315, 10, -4 },
              { 17536, 10, -4 },
              { -5229, 10, -4 },
              { 21457, 10, -4 },
              { 1482, 10, -3 },
              { -1022, 10, -4 },
              { -223, 10, -4 },
              { 26463, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                6,
                6,
                9,
                10,
                10,
                12,
                13,
                14,
                15,
                16,
                18,
                19
              },
              aid2 {
                2,
                9,
                12,
                13,
                14,
                15,
                16,
                17,
                18,
                19,
                17,
                20,
                20
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 419, 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 "2021.10.14"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 1
      },
      {
        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 "2021.10.14"
        },
        value binary '00000371C07B20000400000000000000000000000001620000003060
00000000100058014000001E02000800000C0EC19824310083000200A002226224008200012005
00098800280E980866A2819B1194700864C001889807B0C0E00E84000000001000000800000000
200000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "5-(4-chlorophenyl)-2,3-dihydroimidazo[1,2-b]isoindol-5-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "5-(4-chlorophenyl)-2,3-dihydroimidazo[1,2-b]isoindol-5-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "5-(4-chlorophenyl)-2,3-dihydroimidazo[1,2-b]isoindol-5-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "5-(4-chlorophenyl)-2,3-dihydroimidazo[1,2-b]isoindol-5-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "5-(4-chlorophenyl)-2,3-dihydroimidazo[1,2-b]isoindol-5-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "5-(4-chlorophenyl)-2,3-dihydroimidaz[1,2-b]isoindol-5-ol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3
-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "ZPXSCAKFGYXMGA-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 22, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "284.0716407"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H13ClN2O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "284.74"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CN2C(=N1)C3=CC=CC=C3C2(C4=CC=C(C=C4)Cl)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1CN2C(=N1)C3=CC=CC=C3C2(C4=CC=C(C=C4)Cl)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 358, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "284.0716407"
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}