PC-Compounds ::= {
  {
    id {
      id cid 56843679
    },
    atoms {
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      },
      element {
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        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        1,
        1,
        1,
        2,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
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        10,
        10,
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        12,
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        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        25,
        25,
        26,
        26,
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        27,
        28,
        28,
        28
      },
      aid2 {
        2,
        3,
        4,
        19,
        58,
        27,
        28,
        26,
        65,
        66,
        8,
        9,
        29,
        30,
        10,
        31,
        32,
        11,
        33,
        34,
        12,
        35,
        36,
        13,
        37,
        38,
        14,
        39,
        40,
        15,
        41,
        42,
        16,
        43,
        44,
        18,
        45,
        46,
        17,
        47,
        48,
        20,
        49,
        50,
        19,
        21,
        22,
        51,
        52,
        53,
        23,
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        24,
        55,
        24,
        56,
        57,
        26,
        27,
        59,
        60,
        61,
        62,
        63,
        64,
        67,
        68,
        69
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
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        single,
        single,
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        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
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          7,
          8,
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          17,
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          28,
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          30,
          31,
          32,
          33,
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          35,
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          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
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          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69
        },
        conformers {
          {
            x {
              { 117953, 10, -4 },
              { 117953, 10, -4 },
              { 127953, 10, -4 },
              { 107953, 10, -4 },
              { 53001, 10, -4 },
              { 87642, 10, -4 },
              { 65991, 10, -4 },
              { 57331, 10, -4 },
              { 74651, 10, -4 },
              { 48671, 10, -4 },
              { 83312, 10, -4 },
              { 4001, 10, -3 },
              { 91972, 10, -4 },
              { 3135, 10, -3 },
              { 100632, 10, -4 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 109292, 10, -4 },
              { 117953, 10, -4 },
              { 5369, 10, -4 },
              { 109292, 10, -4 },
              { 126613, 10, -4 },
              { 117953, 10, -4 },
              { 126613, 10, -4 },
              { 70321, 10, -4 },
              { 78982, 10, -4 },
              { 61661, 10, -4 },
              { 4434, 10, -3 },
              { 69976, 10, -4 },
              { 62006, 10, -4 },
              { 53346, 10, -4 },
              { 61316, 10, -4 },
              { 70666, 10, -4 },
              { 78637, 10, -4 },
              { 52656, 10, -4 },
              { 44685, 10, -4 },
              { 87297, 10, -4 },
              { 79326, 10, -4 },
              { 36025, 10, -4 },
              { 43996, 10, -4 },
              { 87987, 10, -4 },
              { 95957, 10, -4 },
              { 35335, 10, -4 },
              { 27365, 10, -4 },
              { 104617, 10, -4 },
              { 96647, 10, -4 },
              { 18705, 10, -4 },
              { 26675, 10, -4 },
              { 18015, 10, -4 },
              { 10044, 10, -4 },
              { 2269, 10, -4 },
              { 0, 10, 0 },
              { 8469, 10, -4 },
              { 103923, 10, -4 },
              { 131982, 10, -4 },
              { 117953, 10, -4 },
              { 131982, 10, -4 },
              { 123322, 10, -4 },
              { 74307, 10, -4 },
              { 66336, 10, -4 },
              { 74996, 10, -4 },
              { 82967, 10, -4 },
              { 57676, 10, -4 },
              { 65646, 10, -4 },
              { 93011, 10, -4 },
              { 87642, 10, -4 },
              { 41241, 10, -4 },
              { 38971, 10, -4 },
              { 4744, 10, -3 }
            },
            y {
              { 362, 10, -2 },
              { 462, 10, -2 },
              { 362, 10, -2 },
              { 362, 10, -2 },
              { 79669, 10, -4 },
              { 79669, 10, -4 },
              { 262, 10, -2 },
              { 212, 10, -2 },
              { 212, 10, -2 },
              { 262, 10, -2 },
              { 262, 10, -2 },
              { 212, 10, -2 },
              { 212, 10, -2 },
              { 262, 10, -2 },
              { 262, 10, -2 },
              { 212, 10, -2 },
              { 262, 10, -2 },
              { 212, 10, -2 },
              { 262, 10, -2 },
              { 212, 10, -2 },
              { 112, 10, -2 },
              { 212, 10, -2 },
              { 62, 10, -2 },
              { 112, 10, -2 },
              { 79669, 10, -4 },
              { 74669, 10, -4 },
              { 74669, 10, -4 },
              { 74669, 10, -4 },
              { 3095, 10, -3 },
              { 3095, 10, -3 },
              { 1645, 10, -3 },
              { 1645, 10, -3 },
              { 1645, 10, -3 },
              { 1645, 10, -3 },
              { 3095, 10, -3 },
              { 3095, 10, -3 },
              { 3095, 10, -3 },
              { 3095, 10, -3 },
              { 1645, 10, -3 },
              { 1645, 10, -3 },
              { 1645, 10, -3 },
              { 1645, 10, -3 },
              { 3095, 10, -3 },
              { 3095, 10, -3 },
              { 3095, 10, -3 },
              { 3095, 10, -3 },
              { 1645, 10, -3 },
              { 1645, 10, -3 },
              { 3095, 10, -3 },
              { 3095, 10, -3 },
              { 26569, 10, -4 },
              { 181, 10, -2 },
              { 15831, 10, -4 },
              { 81, 10, -2 },
              { 243, 10, -2 },
              { 0, 10, 0 },
              { 81, 10, -2 },
              { 493, 10, -2 },
              { 84419, 10, -4 },
              { 84419, 10, -4 },
              { 6992, 10, -3 },
              { 6992, 10, -3 },
              { 6992, 10, -3 },
              { 6992, 10, -3 },
              { 76569, 10, -4 },
              { 85869, 10, -4 },
              { 80039, 10, -4 },
              { 71569, 10, -4 },
              { 693, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                18,
                18,
                19,
                21,
                22,
                23
              },
              aid2 {
                19,
                21,
                22,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    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 { 383, 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 5
      },
      {
        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 2
      },
      {
        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 15
      },
      {
        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 '00000371F07A38004000000000000000000000000000000000003000
00000000000000010000001E04100800000C00E1D8063201804004828002204200704200402000
000888980000880820228011108020002290000888070080C00E00000000000400000000000000
080000000000000000'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 "2-dodecylbenzenesulfonic acid;3-methoxypropan-1-amine"
      },
      {
        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 "2-dodecylbenzenesulfonic acid;3-methoxy-1-propanamine"
      },
      {
        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 "2-dodecylbenzenesulfonic acid;3-methoxypropan-1-amine"
      },
      {
        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 "2-dodecylbenzenesulfonic acid;3-methoxypropan-1-amine"
      },
      {
        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 "2-dodecylbenzenesulfonic acid;3-methoxypropan-1-amine"
      },
      {
        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 "2-laurylbesylic acid;3-methoxypropylamine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C18H30O3S.C4H11NO/c1-2-3-4-5-6-7-8-9-10-11-14-17-
15-12-13-16-18(17)22(19,20)21;1-6-4-2-3-5/h12-13,15-16H,2-11,14H2,1H3,(H,19,20
,21);2-5H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "ACDXCJCGAMAAPB-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "415.27562996"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C22H41NO4S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "415.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.COCCCN"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCCCCCCCCCC1=CC=CC=C1S(=O)(=O)O.COCCCN"
      },
      {
        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 { 98, 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 "415.27562996"
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}