PC-Compounds ::= {
  {
    id {
      id cid 5460514
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        na,
        na,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        b,
        b,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value 1
        },
        {
          aid 2,
          value 1
        },
        {
          aid 11,
          value -1
        },
        {
          aid 12,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10
      },
      aid2 {
        4,
        11,
        12,
        6,
        11,
        12,
        11,
        13,
        11,
        14,
        12,
        15,
        12,
        16
      },
      order {
        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
        },
        conformers {
          {
            x {
              { 0, 10, 0 },
              { 337, 10, -2 },
              { 4486, 10, -3 },
              { 4486, 10, -3 },
              { 2754, 10, -3 },
              { 2754, 10, -3 },
              { 412, 10, -2 },
              { 312, 10, -2 },
              { 312, 10, -2 },
              { 412, 10, -2 },
              { 362, 10, -2 },
              { 362, 10, -2 },
              { 474, 10, -2 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { 474, 10, -2 }
            },
            y {
              { 2866, 10, -3 },
              { 0, 10, 0 },
              { 4866, 10, -3 },
              { 3866, 10, -3 },
              { 4866, 10, -3 },
              { 3866, 10, -3 },
              { 6232, 10, -3 },
              { 6232, 10, -3 },
              { 25, 10, -1 },
              { 25, 10, -1 },
              { 5366, 10, -3 },
              { 3366, 10, -3 },
              { 6232, 10, -3 },
              { 6232, 10, -3 },
              { 25, 10, -1 },
              { 25, 10, -1 }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 992, 10, -1 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 10
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 4
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 0
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '0000037183003C300000000000000000000000000000000000002400
00000000000000000000080000000C000000000000000000000000000000000000000000000000
000000000000000000000000000000000000000000000000000000000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "disodium;3,3,6,6-tetrahydroxy-1,2,4,5-tetraoxa-3,6-diboran
uidacyclohexane"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "disodium;3,3,6,6-tetrahydroxy-1,2,4,5-tetraoxa-3,6-diboran
uidacyclohexane"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "disodium;3,3,6,6-tetrahydroxy-1,2,4,5-tetraoxa-3,6-diboran
uidacyclohexane"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "disodium;3,3,6,6-tetrahydroxy-1,2,4,5-tetraoxa-3,6-diboran
uidacyclohexane"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "disodium;3,3,6,6-tetrakis(oxidanyl)-1,2,4,5-tetraoxa-3,6-d
iboranuidacyclohexane"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "disodium;3,3,6,6-tetrahydroxy-1,2,4,5-tetraoxa-3,6-diboran
uidacyclohexane"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/B2H4O8.2Na/c3-1(4)7-9-2(5,6)10-8-1;;/h3-6H;;/q-2;
2*+1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "JBUKJLNBQDQXLI-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "199.9887660"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "B2H4Na2O8"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "199.63"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "[B-]1(OO[B-](OO1)(O)O)(O)O.[Na+].[Na+]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "[B-]1(OO[B-](OO1)(O)O)(O)O.[Na+].[Na+]"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 118, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "199.9887660"
      }
    },
    count {
      heavy-atom 12,
      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 3,
      tautomers -1
    }
  }
}