PC-Compounds ::= {
  {
    id {
      id cid 2723787
    },
    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 {
        na,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        b,
        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 26,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        25
      },
      aid2 {
        26,
        6,
        10,
        26,
        7,
        11,
        26,
        8,
        12,
        26,
        9,
        13,
        26,
        14,
        27,
        15,
        28,
        16,
        29,
        17,
        30,
        18,
        31,
        19,
        32,
        20,
        33,
        21,
        34,
        22,
        35,
        23,
        36,
        24,
        37,
        25,
        38,
        22,
        39,
        23,
        40,
        24,
        41,
        25,
        42,
        43,
        44,
        45,
        46
      },
      order {
        ionic,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        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,
          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 {
              { 41229, 10, -4 },
              { 52529, 10, -4 },
              { 50154, 10, -4 },
              { 39406, 10, -4 },
              { 59103, 10, -4 },
              { 61189, 10, -4 },
              { 5929, 10, -3 },
              { 3665, 10, -3 },
              { 64402, 10, -4 },
              { 43869, 10, -4 },
              { 42064, 10, -4 },
              { 32459, 10, -4 },
              { 63797, 10, -4 },
              { 61189, 10, -4 },
              { 60335, 10, -4 },
              { 26947, 10, -4 },
              { 74396, 10, -4 },
              { 43869, 10, -4 },
              { 43109, 10, -4 },
              { 22756, 10, -4 },
              { 73791, 10, -4 },
              { 52529, 10, -4 },
              { 52245, 10, -4 },
              { 2, 10, 0 },
              { 79091, 10, -4 },
              { 49109, 10, -4 },
              { 66559, 10, -4 },
              { 64306, 10, -4 },
              { 40956, 10, -4 },
              { 61491, 10, -4 },
              { 385, 10, -2 },
              { 364, 10, -2 },
              { 34168, 10, -4 },
              { 60512, 10, -4 },
              { 66559, 10, -4 },
              { 65999, 10, -4 },
              { 25238, 10, -4 },
              { 77681, 10, -4 },
              { 385, 10, -2 },
              { 38093, 10, -4 },
              { 1845, 10, -3 },
              { 76702, 10, -4 },
              { 52529, 10, -4 },
              { 52893, 10, -4 },
              { 13984, 10, -4 },
              { 85287, 10, -4 }
            },
            y {
              { -6376, 10, -4 },
              { -9616, 10, -4 },
              { 9726, 10, -4 },
              { 22, 10, -2 },
              { 13, 10, -3 },
              { -14616, 10, -4 },
              { 13793, 10, -4 },
              { 11812, 10, -4 },
              { -8351, 10, -4 },
              { -14616, 10, -4 },
              { 15604, 10, -4 },
              { -4994, 10, -4 },
              { 8959, 10, -4 },
              { -24616, 10, -4 },
              { 23738, 10, -4 },
              { 14232, 10, -4 },
              { -8002, 10, -4 },
              { -24616, 10, -4 },
              { 25549, 10, -4 },
              { -2574, 10, -4 },
              { 9308, 10, -4 },
              { -29616, 10, -4 },
              { 29616, 10, -4 },
              { 7038, 10, -4 },
              { 828, 10, -4 },
              { -219, 10, -4 },
              { -11516, 10, -4 },
              { 10149, 10, -4 },
              { 16272, 10, -4 },
              { -13825, 10, -4 },
              { -11516, 10, -4 },
              { 13082, 10, -4 },
              { -10953, 10, -4 },
              { 14217, 10, -4 },
              { -27716, 10, -4 },
              { 2626, 10, -3 },
              { 20191, 10, -4 },
              { -1326, 10, -3 },
              { -27716, 10, -4 },
              { 29193, 10, -4 },
              { -7034, 10, -4 },
              { 14782, 10, -4 },
              { -35816, 10, -4 },
              { 35782, 10, -4 },
              { 8538, 10, -4 },
              { 1044, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                3,
                3,
                4,
                4,
                5,
                5,
                6,
                7,
                8,
                9,
                10,
                11,
                12,
                13,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                21
              },
              aid2 {
                6,
                10,
                7,
                11,
                8,
                12,
                9,
                13,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                22,
                23,
                24,
                25,
                22,
                23,
                24,
                25
              }
            }
          }
        }
      }
    },
    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 { 308, 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 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 0
      },
      {
        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 '00000371E27800200000000000000000000000000000000000003060
C18000000000000154002018000000000008008010003000800000008000204200000200002000
000888000000880820228011108020002080000888070000000000000000000000000000000000
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 "sodium;tetraphenylboranuide"
      },
      {
        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 "sodium;tetraphenylboranuide"
      },
      {
        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 "sodium;tetraphenylboranuide"
      },
      {
        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 "sodium;tetraphenylboranuide"
      },
      {
        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 "sodium;tetraphenylboranuide"
      },
      {
        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 "sodium;tetraphenylboranuide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C24H20B.Na/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22
,23-17-9-3-10-18-23)24-19-11-4-12-20-24;/h1-20H;/q-1;+1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "HFSRCEJMTLMDLI-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 "342.1555751"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C24H20BNa"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "342.2"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "[B-](C1=CC=CC=C1)(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.[Na
+]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "[B-](C1=CC=CC=C1)(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.[Na
+]"
      },
      {
        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 { 0, 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 "342.1555751"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}