PC-Compounds ::= {
  {
    id {
      id cid 8478
    },
    atoms {
      aid {
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        2,
        3,
        4,
        5,
        6,
        7,
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        10,
        11,
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        72,
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        o,
        o,
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 4,
          value 1
        }
      }
    },
    bonds {
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        2,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
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        25,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
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        30,
        31
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        38,
        39,
        40,
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        42,
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        45,
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        20,
        49,
        50,
        21,
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        22,
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        23,
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        57,
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        60,
        61,
        62,
        25,
        26,
        24,
        63,
        24,
        64,
        29,
        65,
        30,
        66,
        28,
        67,
        68,
        69,
        70,
        31,
        71,
        31,
        72,
        73
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
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        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
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        single,
        single,
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        double,
        single,
        single,
        single,
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        double,
        single,
        double,
        single,
        single,
        single,
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        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
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          3,
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          5,
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          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73
        },
        conformers {
          {
            x {
              { 100021, 10, -4 },
              { 4001, 10, -3 },
              { 57331, 10, -4 },
              { 3135, 10, -3 },
              { 57331, 10, -4 },
              { 65991, 10, -4 },
              { 57331, 10, -4 },
              { 57331, 10, -4 },
              { 67331, 10, -4 },
              { 47331, 10, -4 },
              { 74651, 10, -4 },
              { 60991, 10, -4 },
              { 70991, 10, -4 },
              { 3135, 10, -3 },
              { 3135, 10, -3 },
              { 65991, 10, -4 },
              { 48671, 10, -4 },
              { 2135, 10, -3 },
              { 4135, 10, -3 },
              { 4001, 10, -3 },
              { 2269, 10, -3 },
              { 65991, 10, -4 },
              { 48671, 10, -4 },
              { 57331, 10, -4 },
              { 1403, 10, -3 },
              { 2269, 10, -3 },
              { 48671, 10, -4 },
              { 48671, 10, -4 },
              { 5369, 10, -4 },
              { 1403, 10, -3 },
              { 5369, 10, -4 },
              { 5521, 10, -3 },
              { 51225, 10, -4 },
              { 67331, 10, -4 },
              { 73531, 10, -4 },
              { 67331, 10, -4 },
              { 47331, 10, -4 },
              { 41131, 10, -4 },
              { 47331, 10, -4 },
              { 77751, 10, -4 },
              { 80021, 10, -4 },
              { 71551, 10, -4 },
              { 6636, 10, -3 },
              { 57891, 10, -4 },
              { 55622, 10, -4 },
              { 65622, 10, -4 },
              { 74091, 10, -4 },
              { 7636, 10, -3 },
              { 2923, 10, -3 },
              { 25244, 10, -4 },
              { 33471, 10, -4 },
              { 37456, 10, -4 },
              { 7136, 10, -3 },
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              { 2135, 10, -3 },
              { 1515, 10, -3 },
              { 2135, 10, -3 },
              { 4135, 10, -3 },
              { 4755, 10, -3 },
              { 4135, 10, -3 },
              { 42131, 10, -4 },
              { 46116, 10, -4 },
              { 7136, 10, -3 },
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              { 1403, 10, -3 },
              { 28059, 10, -4 },
              { 50791, 10, -4 },
              { 54776, 10, -4 },
              { 4655, 10, -3 },
              { 42565, 10, -4 },
              { 0, 10, 0 },
              { 1403, 10, -3 },
              { 0, 10, 0 }
            },
            y {
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              { 612, 10, -2 },
              { 812, 10, -2 },
              { 362, 10, -2 },
              { 1212, 10, -2 },
              { 1362, 10, -2 },
              { 1312, 10, -2 },
              { 1112, 10, -2 },
              { 1212, 10, -2 },
              { 1212, 10, -2 },
              { 1412, 10, -2 },
              { 14486, 10, -3 },
              { 12754, 10, -3 },
              { 462, 10, -2 },
              { 262, 10, -2 },
              { 1062, 10, -2 },
              { 1062, 10, -2 },
              { 362, 10, -2 },
              { 362, 10, -2 },
              { 512, 10, -2 },
              { 212, 10, -2 },
              { 962, 10, -2 },
              { 962, 10, -2 },
              { 912, 10, -2 },
              { 262, 10, -2 },
              { 112, 10, -2 },
              { 662, 10, -2 },
              { 762, 10, -2 },
              { 212, 10, -2 },
              { 62, 10, -2 },
              { 112, 10, -2 },
              { 137026, 10, -4 },
              { 130123, 10, -4 },
              { 115, 10, -1 },
              { 1212, 10, -2 },
              { 1274, 10, -2 },
              { 1274, 10, -2 },
              { 1212, 10, -2 },
              { 115, 10, -1 },
              { 135831, 10, -4 },
              { 1443, 10, -2 },
              { 146569, 10, -4 },
              { 14796, 10, -3 },
              { 15023, 10, -3 },
              { 14176, 10, -3 },
              { 12444, 10, -3 },
              { 12217, 10, -3 },
              { 13064, 10, -3 },
              { 52026, 10, -4 },
              { 45123, 10, -4 },
              { 20374, 10, -4 },
              { 27277, 10, -4 },
              { 1093, 10, -2 },
              { 1093, 10, -2 },
              { 424, 10, -2 },
              { 362, 10, -2 },
              { 3, 10, 0 },
              { 3, 10, 0 },
              { 362, 10, -2 },
              { 424, 10, -2 },
              { 45374, 10, -4 },
              { 52277, 10, -4 },
              { 931, 10, -2 },
              { 931, 10, -2 },
              { 324, 10, -2 },
              { 81, 10, -2 },
              { 60374, 10, -4 },
              { 67277, 10, -4 },
              { 82026, 10, -4 },
              { 75123, 10, -4 },
              { 243, 10, -2 },
              { 0, 10, 0 },
              { 81, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
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                16,
                17,
                21,
                21,
                22,
                23,
                25,
                26,
                29,
                30
              },
              aid2 {
                16,
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                22,
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                25,
                26,
                24,
                24,
                29,
                30,
                31,
                31
              }
            }
          }
        }
      }
    },
    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 { 466, 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 3
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 0
      },
      {
        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 '00000371F07A30000400000000000000000000000000000000003060
00000000000000014000001E00000000000E04E198063206830004008002204200008208002020
000888000E0C880F262284B11B873828E4C0119AA80790C0F00FA0000000000000004000000000
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 "benzyl-dimethyl-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy
]ethoxy]ethyl]ammonium;chloride"
      },
      {
        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 "dimethyl-(phenylmethyl)-[2-[2-[4-(2,4,4-trimethylpentan-2-
yl)phenoxy]ethoxy]ethyl]ammonium;chloride"
      },
      {
        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 "benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)pheno
xy]ethoxy]ethyl]azanium;chloride"
      },
      {
        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 "benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)pheno
xy]ethoxy]ethyl]azanium;chloride"
      },
      {
        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 "dimethyl-(phenylmethyl)-[2-[2-[4-(2,4,4-trimethylpentan-2-
yl)phenoxy]ethoxy]ethyl]azanium;chloride"
      },
      {
        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 "benzyl-dimethyl-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy
]ethoxy]ethyl]ammonium;chloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-
14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/
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 "UREZNYTWGJKWBI-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 "447.2904073"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C27H42ClNO2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "448.1"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.
[Cl-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.
[Cl-]"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 185, 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 "447.2904073"
      }
    },
    count {
      heavy-atom 31,
      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
    }
  }
}