PC-Compounds ::= {
  {
    id {
      id cid 52915134
    },
    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
      },
      element {
        cl,
        o,
        o,
        n,
        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
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 4,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        22
      },
      aid2 {
        13,
        37,
        15,
        22,
        5,
        8,
        10,
        6,
        23,
        24,
        11,
        25,
        26,
        8,
        9,
        13,
        27,
        12,
        14,
        12,
        28,
        17,
        18,
        29,
        15,
        16,
        30,
        16,
        31,
        19,
        32,
        20,
        33,
        21,
        34,
        21,
        35,
        36,
        38,
        39,
        40
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 50814, 10, -4 },
              { 3135, 10, -3 },
              { 1403, 10, -3 },
              { 5801, 10, -3 },
              { 66651, 10, -4 },
              { 75331, 10, -4 },
              { 4001, 10, -3 },
              { 4895, 10, -3 },
              { 4001, 10, -3 },
              { 5801, 10, -3 },
              { 83972, 10, -4 },
              { 4895, 10, -3 },
              { 3135, 10, -3 },
              { 3135, 10, -3 },
              { 2269, 10, -3 },
              { 2269, 10, -3 },
              { 83933, 10, -4 },
              { 92651, 10, -4 },
              { 92574, 10, -4 },
              { 101292, 10, -4 },
              { 101254, 10, -4 },
              { 5369, 10, -4 },
              { 62648, 10, -4 },
              { 70618, 10, -4 },
              { 79334, 10, -4 },
              { 71364, 10, -4 },
              { 48878, 10, -4 },
              { 63368, 10, -4 },
              { 48878, 10, -4 },
              { 3135, 10, -3 },
              { 1732, 10, -3 },
              { 78552, 10, -4 },
              { 92675, 10, -4 },
              { 9255, 10, -3 },
              { 106673, 10, -4 },
              { 106611, 10, -4 },
              { 25981, 10, -4 },
              { 8469, 10, -4 },
              { 0, 10, 0 },
              { 2269, 10, -4 }
            },
            y {
              { 0, 10, 0 },
              { 36768, 10, -4 },
              { 46768, 10, -4 },
              { 5156, 10, -3 },
              { 46526, 10, -4 },
              { 51493, 10, -4 },
              { 51768, 10, -4 },
              { 46421, 10, -4 },
              { 61768, 10, -4 },
              { 61976, 10, -4 },
              { 4646, 10, -3 },
              { 67114, 10, -4 },
              { 46768, 10, -4 },
              { 66768, 10, -4 },
              { 51768, 10, -4 },
              { 61768, 10, -4 },
              { 3646, 10, -3 },
              { 51426, 10, -4 },
              { 31426, 10, -4 },
              { 46393, 10, -4 },
              { 36393, 10, -4 },
              { 51768, 10, -4 },
              { 41792, 10, -4 },
              { 41761, 10, -4 },
              { 56227, 10, -4 },
              { 56258, 10, -4 },
              { 40222, 10, -4 },
              { 65097, 10, -4 },
              { 73314, 10, -4 },
              { 72968, 10, -4 },
              { 64868, 10, -4 },
              { 3338, 10, -3 },
              { 57626, 10, -4 },
              { 25226, 10, -4 },
              { 49472, 10, -4 },
              { 33272, 10, -4 },
              { 33668, 10, -4 },
              { 57137, 10, -4 },
              { 54868, 10, -4 },
              { 46398, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                7,
                7,
                7,
                9,
                9,
                10,
                11,
                11,
                13,
                14,
                15,
                17,
                18,
                19,
                20
              },
              aid2 {
                8,
                10,
                8,
                9,
                13,
                12,
                14,
                12,
                17,
                18,
                15,
                16,
                16,
                19,
                20,
                21,
                21
              }
            }
          }
        }
      }
    },
    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 { 316, 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 3
      },
      {
        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 4
      },
      {
        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
2008D8203EEC980D2662C6B19B84702B66C019CBF807B0D0B20EA0000100001840004000020000
308000000000000000'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-phenylethyl)isoquinolin-2-ium-8-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-phenylethyl)-8-isoquinolin-2-iumol;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-phenylethyl)isoquinolin-2-ium-8-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-phenylethyl)isoquinolin-2-ium-8-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-phenylethyl)isoquinolin-2-ium-8-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-phenethyl-isoquinolin-2-ium-8-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/C18H17NO2.ClH/c1-21-17-8-7-15-10-12-19(13-16(15)1
8(17)20)11-9-14-5-3-2-4-6-14;/h2-8,10,12-13H,9,11H2,1H3;1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "CMRCGUDSMXFBEL-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 "315.1026065"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C18H18ClNO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "315.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=C(C2=C(C=C1)C=C[N+](=C2)CCC3=CC=CC=C3)O.[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=C(C2=C(C=C1)C=C[N+](=C2)CCC3=CC=CC=C3)O.[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 { 333, 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 "315.1026065"
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}