PC-Compounds ::= {
  {
    id {
      id cid 52915383
    },
    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
      },
      element {
        cl,
        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,
        h
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 5,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        20,
        20,
        21,
        21,
        23,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        16,
        23,
        19,
        38,
        22,
        24,
        6,
        9,
        12,
        7,
        25,
        26,
        11,
        27,
        28,
        9,
        10,
        14,
        29,
        13,
        15,
        17,
        18,
        13,
        30,
        31,
        16,
        32,
        19,
        33,
        19,
        20,
        34,
        21,
        35,
        22,
        36,
        22,
        37,
        39,
        40,
        41,
        42,
        43,
        44
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        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,
          44
        },
        conformers {
          {
            x {
              { 55542, 10, -4 },
              { 62, 10, -2 },
              { 62, 10, -2 },
              { 102065, 10, -4 },
              { 50181, 10, -4 },
              { 58822, 10, -4 },
              { 67501, 10, -4 },
              { 32181, 10, -4 },
              { 4112, 10, -3 },
              { 32181, 10, -4 },
              { 76142, 10, -4 },
              { 50181, 10, -4 },
              { 4112, 10, -3 },
              { 23521, 10, -4 },
              { 23521, 10, -4 },
              { 1486, 10, -3 },
              { 84822, 10, -4 },
              { 76104, 10, -4 },
              { 1486, 10, -3 },
              { 93462, 10, -4 },
              { 84744, 10, -4 },
              { 93424, 10, -4 },
              { 62, 10, -2 },
              { 110744, 10, -4 },
              { 54818, 10, -4 },
              { 62789, 10, -4 },
              { 71505, 10, -4 },
              { 63534, 10, -4 },
              { 41048, 10, -4 },
              { 55538, 10, -4 },
              { 41048, 10, -4 },
              { 23521, 10, -4 },
              { 23521, 10, -4 },
              { 84846, 10, -4 },
              { 70722, 10, -4 },
              { 98844, 10, -4 },
              { 84721, 10, -4 },
              { 62, 10, -2 },
              { 0, 10, 0 },
              { 62, 10, -2 },
              { 124, 10, -2 },
              { 113824, 10, -4 },
              { 116126, 10, -4 },
              { 107665, 10, -4 }
            },
            y {
              { 0, 10, 0 },
              { 4675, 10, -3 },
              { 6675, 10, -3 },
              { 31341, 10, -4 },
              { 51541, 10, -4 },
              { 46508, 10, -4 },
              { 51475, 10, -4 },
              { 5175, 10, -3 },
              { 46403, 10, -4 },
              { 6175, 10, -3 },
              { 46441, 10, -4 },
              { 61958, 10, -4 },
              { 67096, 10, -4 },
              { 4675, 10, -3 },
              { 6675, 10, -3 },
              { 5175, 10, -3 },
              { 51408, 10, -4 },
              { 36442, 10, -4 },
              { 6175, 10, -3 },
              { 46375, 10, -4 },
              { 31408, 10, -4 },
              { 36375, 10, -4 },
              { 3675, 10, -3 },
              { 36308, 10, -4 },
              { 41774, 10, -4 },
              { 41743, 10, -4 },
              { 56209, 10, -4 },
              { 5624, 10, -3 },
              { 40203, 10, -4 },
              { 65078, 10, -4 },
              { 73296, 10, -4 },
              { 4055, 10, -3 },
              { 7295, 10, -3 },
              { 57608, 10, -4 },
              { 33362, 10, -4 },
              { 49454, 10, -4 },
              { 25208, 10, -4 },
              { 7295, 10, -3 },
              { 3675, 10, -3 },
              { 3055, 10, -3 },
              { 3675, 10, -3 },
              { 30927, 10, -4 },
              { 39387, 10, -4 },
              { 41689, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                8,
                8,
                8,
                10,
                10,
                11,
                11,
                12,
                14,
                15,
                16,
                17,
                18,
                20,
                21
              },
              aid2 {
                9,
                12,
                9,
                10,
                14,
                13,
                15,
                17,
                18,
                13,
                16,
                19,
                19,
                20,
                21,
                22,
                22
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 357, 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 1
      },
      {
        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 '00000371E07A30000400000000000000000000000000000000003C60
80000000000000B1F400001E00000800000C04C19A063E86D30C1600A002306744008288203122
2008D8203EEC980D26E2C6B19B84702B64C011CBF807B0D0B20EA0000100001040004000020000
208000000000000000'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 "7-methoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-6-
ol;chloride"
      },
      {
        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 "7-methoxy-2-[2-(4-methoxyphenyl)ethyl]-6-isoquinolin-2-ium
ol;chloride"
      },
      {
        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 "7-methoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-6-
ol;chloride"
      },
      {
        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 "7-methoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-6-
ol;chloride"
      },
      {
        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 "7-methoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-6-
ol;chloride"
      },
      {
        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 "7-methoxy-2-[2-(4-methoxyphenyl)ethyl]isoquinolin-2-ium-6-
ol;chloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H19NO3.ClH/c1-22-17-5-3-14(4-6-17)7-9-20-10-8-
15-11-18(21)19(23-2)12-16(15)13-20;/h3-6,8,10-13H,7,9H2,1-2H3;1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "GQRQVIQOOQUFRB-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "345.1131712"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H20ClNO3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "345.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC=C(C=C1)CC[N+]2=CC3=CC(=C(C=C3C=C2)O)OC.[Cl-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC=C(C=C1)CC[N+]2=CC3=CC(=C(C=C3C=C2)O)OC.[Cl-]"
      },
      {
        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 { 426, 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 "345.1131712"
      }
    },
    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 2,
      tautomers -1
    }
  }
}