PC-Compounds ::= {
  {
    id {
      id cid 2723671
    },
    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,
        50,
        51,
        52,
        53,
        54,
        55
      },
      element {
        o,
        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,
        h,
        h,
        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 2,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18
      },
      aid2 {
        55,
        3,
        4,
        5,
        6,
        7,
        19,
        20,
        8,
        21,
        22,
        9,
        23,
        24,
        10,
        25,
        26,
        11,
        27,
        28,
        12,
        29,
        30,
        13,
        31,
        32,
        14,
        33,
        34,
        15,
        35,
        36,
        16,
        37,
        38,
        17,
        39,
        40,
        18,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55
        },
        conformers {
          {
            x {
              { 3501, 10, -3 },
              { 4001, 10, -3 },
              { 48671, 10, -4 },
              { 3135, 10, -3 },
              { 3501, 10, -3 },
              { 4501, 10, -3 },
              { 57331, 10, -4 },
              { 2269, 10, -3 },
              { 4001, 10, -3 },
              { 4001, 10, -3 },
              { 65991, 10, -4 },
              { 1403, 10, -3 },
              { 3501, 10, -3 },
              { 4501, 10, -3 },
              { 74651, 10, -4 },
              { 5369, 10, -4 },
              { 4001, 10, -3 },
              { 4001, 10, -3 },
              { 52656, 10, -4 },
              { 44685, 10, -4 },
              { 27365, 10, -4 },
              { 35335, 10, -4 },
              { 30261, 10, -4 },
              { 30261, 10, -4 },
              { 4976, 10, -3 },
              { 4976, 10, -3 },
              { 53346, 10, -4 },
              { 61316, 10, -4 },
              { 26675, 10, -4 },
              { 18705, 10, -4 },
              { 4476, 10, -3 },
              { 4476, 10, -3 },
              { 35261, 10, -4 },
              { 35261, 10, -4 },
              { 69976, 10, -4 },
              { 62006, 10, -4 },
              { 10044, 10, -4 },
              { 18015, 10, -4 },
              { 30261, 10, -4 },
              { 30261, 10, -4 },
              { 4976, 10, -3 },
              { 4976, 10, -3 },
              { 71551, 10, -4 },
              { 80021, 10, -4 },
              { 77751, 10, -4 },
              { 8469, 10, -4 },
              { 0, 10, 0 },
              { 2269, 10, -4 },
              { 4538, 10, -3 },
              { 4311, 10, -3 },
              { 34641, 10, -4 },
              { 34641, 10, -4 },
              { 3691, 10, -3 },
              { 4538, 10, -3 },
              { 4501, 10, -3 }
            },
            y {
              { 0, 10, 0 },
              { 6501, 10, -3 },
              { 7001, 10, -3 },
              { 6001, 10, -3 },
              { 73671, 10, -4 },
              { 5635, 10, -3 },
              { 6501, 10, -3 },
              { 6501, 10, -3 },
              { 82331, 10, -4 },
              { 4769, 10, -3 },
              { 7001, 10, -3 },
              { 6001, 10, -3 },
              { 90991, 10, -4 },
              { 3903, 10, -3 },
              { 6501, 10, -3 },
              { 6501, 10, -3 },
              { 99651, 10, -4 },
              { 30369, 10, -4 },
              { 7476, 10, -3 },
              { 7476, 10, -3 },
              { 55261, 10, -4 },
              { 55261, 10, -4 },
              { 77656, 10, -4 },
              { 69685, 10, -4 },
              { 52365, 10, -4 },
              { 60335, 10, -4 },
              { 60261, 10, -4 },
              { 60261, 10, -4 },
              { 6976, 10, -3 },
              { 6976, 10, -3 },
              { 78346, 10, -4 },
              { 86316, 10, -4 },
              { 51675, 10, -4 },
              { 43705, 10, -4 },
              { 7476, 10, -3 },
              { 7476, 10, -3 },
              { 55261, 10, -4 },
              { 55261, 10, -4 },
              { 94976, 10, -4 },
              { 87006, 10, -4 },
              { 35044, 10, -4 },
              { 43015, 10, -4 },
              { 59641, 10, -4 },
              { 6191, 10, -3 },
              { 7038, 10, -3 },
              { 7038, 10, -3 },
              { 6811, 10, -3 },
              { 59641, 10, -4 },
              { 96551, 10, -4 },
              { 105021, 10, -4 },
              { 102751, 10, -4 },
              { 33469, 10, -4 },
              { 25, 10, -1 },
              { 27269, 10, -4 },
              { 0, 10, 0 }
            }
          }
        }
      }
    },
    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 { 116, 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 1
      },
      {
        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 12
      },
      {
        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 '00000371F07A20000000000000000000000000000000000000000000
00000000000000000000001C00000800000800C100040200030000000000000000000000000000
000000000800000000000080000400000000008000000000000000000000000000000000000000
000000000000000000'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 "tetrabutylammonium;hydroxide"
      },
      {
        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 "tetrabutylammonium;hydroxide"
      },
      {
        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 "tetrabutylazanium;hydroxide"
      },
      {
        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 "tetrabutylazanium;hydroxide"
      },
      {
        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 "tetrabutylazanium;hydroxide"
      },
      {
        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 "tetrabutylammonium;hydroxide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C16H36N.H2O/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-1
2-8-4;/h5-16H2,1-4H3;1H2/q+1;/p-1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "VDZOOKBUILJEDG-UHFFFAOYSA-M"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "259.287514804"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H37NO"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "259.47"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCC[N+](CCCC)(CCCC)CCCC.[OH-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCC[N+](CCCC)(CCCC)CCCC.[OH-]"
      },
      {
        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 { 1, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "259.287514804"
      }
    },
    count {
      heavy-atom 18,
      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
    }
  }
}