PC-Compounds ::= {
  {
    id {
      id cid 9399
    },
    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,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66
      },
      element {
        br,
        br,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 2,
          value -1
        },
        {
          aid 7,
          value 1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        30,
        31,
        32
      },
      aid2 {
        13,
        15,
        14,
        16,
        13,
        57,
        14,
        58,
        9,
        11,
        17,
        18,
        10,
        12,
        19,
        20,
        13,
        33,
        34,
        14,
        35,
        36,
        15,
        37,
        38,
        16,
        39,
        40,
        21,
        22,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        23,
        25,
        24,
        26,
        29,
        59,
        30,
        60,
        31,
        61,
        32,
        62,
        28,
        29,
        31,
        30,
        32,
        63,
        64,
        65,
        66
      },
      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,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 3,
        top 5,
        bottom 9,
        below 21,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 4,
        top 6,
        bottom 10,
        below 22,
        parity any,
        type tetrahedral
      }
    },
    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,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66
        },
        conformers {
          {
            x {
              { 104721, 10, -4 },
              { 104721, 10, -4 },
              { 3352, 10, -3 },
              { 512, 10, -2 },
              { 1986, 10, -3 },
              { 6486, 10, -3 },
              { 162, 10, -2 },
              { 6852, 10, -3 },
              { 162, 10, -2 },
              { 6852, 10, -3 },
              { 2486, 10, -3 },
              { 5986, 10, -3 },
              { 2486, 10, -3 },
              { 5986, 10, -3 },
              { 3352, 10, -3 },
              { 512, 10, -2 },
              { 112, 10, -2 },
              { 62, 10, -2 },
              { 7352, 10, -3 },
              { 7852, 10, -3 },
              { 2986, 10, -3 },
              { 5486, 10, -3 },
              { 3986, 10, -3 },
              { 5986, 10, -3 },
              { 2486, 10, -3 },
              { 4486, 10, -3 },
              { 3986, 10, -3 },
              { 4486, 10, -3 },
              { 4486, 10, -3 },
              { 5486, 10, -3 },
              { 2986, 10, -3 },
              { 3986, 10, -3 },
              { 1408, 10, -3 },
              { 10094, 10, -4 },
              { 70641, 10, -4 },
              { 74626, 10, -4 },
              { 20875, 10, -4 },
              { 28846, 10, -4 },
              { 63846, 10, -4 },
              { 55875, 10, -4 },
              { 35641, 10, -4 },
              { 39626, 10, -4 },
              { 49079, 10, -4 },
              { 45094, 10, -4 },
              { 5831, 10, -4 },
              { 81, 10, -2 },
              { 16569, 10, -4 },
              { 62, 10, -2 },
              { 0, 10, 0 },
              { 62, 10, -2 },
              { 7889, 10, -3 },
              { 7662, 10, -3 },
              { 68151, 10, -4 },
              { 7852, 10, -3 },
              { 8472, 10, -3 },
              { 7852, 10, -3 },
              { 1366, 10, -3 },
              { 7106, 10, -3 },
              { 4296, 10, -3 },
              { 6606, 10, -3 },
              { 1866, 10, -3 },
              { 4176, 10, -3 },
              { 5106, 10, -3 },
              { 5796, 10, -3 },
              { 2676, 10, -3 },
              { 3366, 10, -3 }
            },
            y {
              { 6934, 10, -3 },
              { 4434, 10, -3 },
              { 2403, 10, -3 },
              { 94651, 10, -4 },
              { 3769, 10, -3 },
              { 80991, 10, -4 },
              { 1403, 10, -3 },
              { 104651, 10, -4 },
              { 2403, 10, -3 },
              { 94651, 10, -4 },
              { 903, 10, -3 },
              { 109651, 10, -4 },
              { 2903, 10, -3 },
              { 89651, 10, -4 },
              { 1403, 10, -3 },
              { 104651, 10, -4 },
              { 5369, 10, -4 },
              { 1403, 10, -3 },
              { 113312, 10, -4 },
              { 104651, 10, -4 },
              { 3769, 10, -3 },
              { 80991, 10, -4 },
              { 3769, 10, -3 },
              { 72331, 10, -4 },
              { 4635, 10, -3 },
              { 80991, 10, -4 },
              { 5501, 10, -3 },
              { 63671, 10, -4 },
              { 4635, 10, -3 },
              { 63671, 10, -4 },
              { 5501, 10, -3 },
              { 72331, 10, -4 },
              { 29856, 10, -4 },
              { 22953, 10, -4 },
              { 88825, 10, -4 },
              { 95728, 10, -4 },
              { 428, 10, -3 },
              { 428, 10, -3 },
              { 114401, 10, -4 },
              { 114401, 10, -4 },
              { 8204, 10, -4 },
              { 15106, 10, -4 },
              { 110477, 10, -4 },
              { 103575, 10, -4 },
              { 8469, 10, -4 },
              { 0, 10, 0 },
              { 2269, 10, -4 },
              { 2023, 10, -3 },
              { 1403, 10, -3 },
              { 783, 10, -3 },
              { 110212, 10, -4 },
              { 118681, 10, -4 },
              { 116412, 10, -4 },
              { 98451, 10, -4 },
              { 104651, 10, -4 },
              { 110851, 10, -4 },
              { 3769, 10, -3 },
              { 80991, 10, -4 },
              { 3232, 10, -3 },
              { 72331, 10, -4 },
              { 4635, 10, -3 },
              { 8636, 10, -3 },
              { 4635, 10, -3 },
              { 58301, 10, -4 },
              { 6038, 10, -3 },
              { 72331, 10, -4 }
            },
            style {
              annotation {
                wavy,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                13,
                14,
                21,
                21,
                22,
                22,
                23,
                24,
                25,
                26,
                27,
                27,
                28,
                28
              },
              aid2 {
                5,
                6,
                23,
                25,
                24,
                26,
                29,
                30,
                31,
                32,
                29,
                31,
                30,
                32
              }
            }
          }
        }
      }
    },
    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 { 544, 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 6
      },
      {
        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 3
      },
      {
        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 '00000371F07B38000018000000000000000000000000000000003C78
81000000000000014000001E00000800000C04E198063208830006008002204200000200002000
000888000808881A262280B11987700024C0019CB80790C0F00EC0000000000000008000000000
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 "2-[4-[4-(2-hydroxy-4,4-dimethyl-morpholin-4-ium-2-yl)pheny
l]phenyl]-4,4-dimethyl-morpholin-4-ium-2-ol;dibromide"
      },
      {
        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-[4-[4-(2-hydroxy-4,4-dimethyl-2-morpholin-4-iumyl)phenyl
]phenyl]-4,4-dimethyl-2-morpholin-4-iumol;dibromide"
      },
      {
        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-[4-[4-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)phenyl
]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol;dibromide"
      },
      {
        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-[4-[4-(2-hydroxy-4,4-dimethylmorpholin-4-ium-2-yl)phenyl
]phenyl]-4,4-dimethylmorpholin-4-ium-2-ol;dibromide"
      },
      {
        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-[4-[4-(4,4-dimethyl-2-oxidanyl-morpholin-4-ium-2-yl)phen
yl]phenyl]-4,4-dimethyl-morpholin-4-ium-2-ol;dibromide"
      },
      {
        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-[4-[4-(2-hydroxy-4,4-dimethyl-morpholin-4-ium-2-yl)pheny
l]phenyl]-4,4-dimethyl-morpholin-4-ium-2-ol;dibromide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C24H34N2O4.2BrH/c1-25(2)13-15-29-23(27,17-25)21-9
-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24;;/h5-12,27-28H,13
-18H2,1-4H3;2*1H/q+2;;/p-2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "OPYKHUMNFAMIBL-UHFFFAOYSA-L"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "574.08648"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C24H34Br2N2O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "574.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C[N+]1(CCOC(C1)(C2=CC=C(C=C2)C3=CC=C(C=C3)C4(C[N+](CCO4)(C
)C)O)O)C.[Br-].[Br-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C[N+]1(CCOC(C1)(C2=CC=C(C=C2)C3=CC=C(C=C3)C4(C[N+](CCO4)(C
)C)O)O)C.[Br-].[Br-]"
      },
      {
        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 { 589, 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 "572.08853"
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 3,
      tautomers -1
    }
  }
}