PC-Compounds ::= {
  {
    id {
      id cid 52915252
    },
    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
      },
      element {
        cl,
        o,
        o,
        n,
        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
      },
      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,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        13,
        23,
        17,
        24,
        5,
        9,
        11,
        6,
        25,
        26,
        8,
        27,
        28,
        9,
        10,
        13,
        14,
        16,
        29,
        12,
        15,
        12,
        30,
        31,
        17,
        19,
        20,
        18,
        32,
        21,
        33,
        18,
        34,
        22,
        35,
        36,
        37,
        38,
        22,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          45,
          46
        },
        conformers {
          {
            x {
              { 50816, 10, -4 },
              { 3135, 10, -3 },
              { 1403, 10, -3 },
              { 5801, 10, -3 },
              { 66651, 10, -4 },
              { 75331, 10, -4 },
              { 4001, 10, -3 },
              { 83972, 10, -4 },
              { 4895, 10, -3 },
              { 4001, 10, -3 },
              { 5801, 10, -3 },
              { 4895, 10, -3 },
              { 3135, 10, -3 },
              { 83933, 10, -4 },
              { 3135, 10, -3 },
              { 92651, 10, -4 },
              { 2269, 10, -3 },
              { 2269, 10, -3 },
              { 92574, 10, -4 },
              { 75254, 10, -4 },
              { 101292, 10, -4 },
              { 101254, 10, -4 },
              { 2269, 10, -3 },
              { 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 },
              { 92675, 10, -4 },
              { 1732, 10, -3 },
              { 9255, 10, -3 },
              { 72174, 10, -4 },
              { 69872, 10, -4 },
              { 78333, 10, -4 },
              { 106673, 10, -4 },
              { 106611, 10, -4 },
              { 1959, 10, -3 },
              { 1732, 10, -3 },
              { 2579, 10, -3 },
              { 8469, 10, -4 },
              { 0, 10, 0 },
              { 2269, 10, -4 }
            },
            y {
              { 0, 10, 0 },
              { 3675, 10, -3 },
              { 4675, 10, -3 },
              { 51541, 10, -4 },
              { 46508, 10, -4 },
              { 51475, 10, -4 },
              { 5175, 10, -3 },
              { 46441, 10, -4 },
              { 46403, 10, -4 },
              { 6175, 10, -3 },
              { 61958, 10, -4 },
              { 67096, 10, -4 },
              { 4675, 10, -3 },
              { 36442, 10, -4 },
              { 6675, 10, -3 },
              { 51408, 10, -4 },
              { 5175, 10, -3 },
              { 6175, 10, -3 },
              { 31408, 10, -4 },
              { 31475, 10, -4 },
              { 46375, 10, -4 },
              { 36375, 10, -4 },
              { 3175, 10, -3 },
              { 5175, 10, -3 },
              { 41774, 10, -4 },
              { 41743, 10, -4 },
              { 56209, 10, -4 },
              { 5624, 10, -3 },
              { 40203, 10, -4 },
              { 65078, 10, -4 },
              { 73296, 10, -4 },
              { 7295, 10, -3 },
              { 57608, 10, -4 },
              { 6485, 10, -3 },
              { 25208, 10, -4 },
              { 36856, 10, -4 },
              { 28396, 10, -4 },
              { 26094, 10, -4 },
              { 49454, 10, -4 },
              { 33254, 10, -4 },
              { 37119, 10, -4 },
              { 2865, 10, -3 },
              { 2638, 10, -3 },
              { 57119, 10, -4 },
              { 5485, 10, -3 },
              { 4638, 10, -3 }
            },
            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,
                8,
                8,
                10,
                10,
                11,
                13,
                14,
                15,
                16,
                17,
                19,
                21
              },
              aid2 {
                9,
                11,
                9,
                10,
                13,
                14,
                16,
                12,
                15,
                12,
                17,
                19,
                18,
                21,
                18,
                22,
                22
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2011.04.04"
        },
        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 { 362, 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 3
      },
      {
        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 0
      },
      {
        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 5
      },
      {
        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 '00000371E07A30000400000000000000000000000000000000003C60
80000000000000B1F400001E00000000000C04C19A063E86D30C1400A002306744008288203122
2008D8203EEC980D2662C4B19B84302A66C019CAE807B0D0B20EA0000100001840004000020000
308000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7,8-dimethoxy-2-[2-(o-tolyl)ethyl]isoquinolin-2-ium;chlori
de"
      },
      {
        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 "7,8-dimethoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium
;chloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7,8-dimethoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium
;chloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7,8-dimethoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium
;chloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7,8-dimethoxy-2-[2-(2-methylphenyl)ethyl]isoquinolin-2-ium
;chloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7,8-dimethoxy-2-[2-(o-tolyl)ethyl]isoquinolin-2-ium;chlori
de"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C20H22NO2.ClH/c1-15-6-4-5-7-16(15)10-12-21-13-11-
17-8-9-19(22-2)20(23-3)18(17)14-21;/h4-9,11,13-14H,10,12H2,1-3H3;1H/q+1;/p-1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "LIXJOEVWNPZQJL-UHFFFAOYSA-M"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "343.1339066"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C20H22ClNO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "343.8"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=CC=CC=C1CC[N+]2=CC3=C(C=CC(=C3OC)OC)C=C2.[Cl-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=CC=CC=C1CC[N+]2=CC3=C(C=CC(=C3OC)OC)C=C2.[Cl-]"
      },
      {
        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 { 223, 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 "343.1339066"
      }
    },
    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
    }
  }
}