PC-Compounds ::= {
  {
    id {
      id cid 9548875
    },
    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,
        67,
        68,
        69,
        70,
        71
      },
      element {
        ru,
        ru,
        ru,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value 4
        },
        {
          aid 2,
          value 5
        },
        {
          aid 3,
          value 5
        },
        {
          aid 4,
          value -1
        },
        {
          aid 5,
          value -1
        },
        {
          aid 6,
          value -1
        },
        {
          aid 7,
          value -1
        },
        {
          aid 8,
          value -1
        },
        {
          aid 9,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        3,
        3,
        3,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25
      },
      aid2 {
        10,
        11,
        12,
        13,
        14,
        15,
        10,
        16,
        17,
        18,
        19,
        20,
        11,
        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,
        67,
        68,
        69,
        70,
        71
      },
      order {
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        complex,
        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
      }
    },
    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,
          67,
          68,
          69,
          70,
          71
        },
        conformers {
          {
            x {
              { 55195, 10, -4 },
              { 68051, 10, -4 },
              { 41106, 10, -4 },
              { 0, 10, 0 },
              { 52002, 10, -4 },
              { 52002, 10, -4 },
              { 52002, 10, -4 },
              { 104005, 10, -4 },
              { 129005, 10, -4 },
              { 61623, 10, -4 },
              { 48767, 10, -4 },
              { 46535, 10, -4 },
              { 61624, 10, -4 },
              { 55195, 10, -4 },
              { 63856, 10, -4 },
              { 76711, 10, -4 },
              { 77899, 10, -4 },
              { 66315, 10, -4 },
              { 74479, 10, -4 },
              { 59391, 10, -4 },
              { 34677, 10, -4 },
              { 31106, 10, -4 },
              { 42844, 10, -4 },
              { 50505, 10, -4 },
              { 37686, 10, -4 },
              { 66373, 10, -4 },
              { 55797, 10, -4 },
              { 54593, 10, -4 },
              { 4266, 10, -3 },
              { 41166, 10, -4 },
              { 4071, 10, -3 },
              { 44415, 10, -4 },
              { 6561, 10, -3 },
              { 60546, 10, -4 },
              { 56876, 10, -4 },
              { 52095, 10, -4 },
              { 4909, 10, -3 },
              { 59945, 10, -4 },
              { 69225, 10, -4 },
              { 69682, 10, -4 },
              { 62779, 10, -4 },
              { 81461, 10, -4 },
              { 76711, 10, -4 },
              { 82817, 10, -4 },
              { 84005, 10, -4 },
              { 7315, 10, -3 },
              { 72073, 10, -4 },
              { 66315, 10, -4 },
              { 71064, 10, -4 },
              { 61566, 10, -4 },
              { 73403, 10, -4 },
              { 78464, 10, -4 },
              { 80678, 10, -4 },
              { 56291, 10, -4 },
              { 53285, 10, -4 },
              { 6559, 10, -3 },
              { 30691, 10, -4 },
              { 2857, 10, -3 },
              { 34677, 10, -4 },
              { 25, 10, -1 },
              { 28007, 10, -4 },
              { 26357, 10, -4 },
              { 43921, 10, -4 },
              { 39744, 10, -4 },
              { 48215, 10, -4 },
              { 56329, 10, -4 },
              { 52625, 10, -4 },
              { 52625, 10, -4 },
              { 43512, 10, -4 },
              { 33701, 10, -4 },
              { 31486, 10, -4 }
            },
            y {
              { 30042, 10, -4 },
              { 45363, 10, -4 },
              { 15955, 10, -4 },
              { 65706, 10, -4 },
              { 81411, 10, -4 },
              { 106411, 10, -4 },
              { 131411, 10, -4 },
              { 65706, 10, -4 },
              { 65706, 10, -4 },
              { 37702, 10, -4 },
              { 22382, 10, -4 },
              { 35042, 10, -4 },
              { 22382, 10, -4 },
              { 40042, 10, -4 },
              { 25042, 10, -4 },
              { 50363, 10, -4 },
              { 43626, 10, -4 },
              { 55211, 10, -4 },
              { 37702, 10, -4 },
              { 50363, 10, -4 },
              { 8295, 10, -4 },
              { 15956, 10, -4 },
              { 6106, 10, -4 },
              { 12534, 10, -4 },
              { 25352, 10, -4 },
              { 33717, 10, -4 },
              { 35582, 10, -4 },
              { 24502, 10, -4 },
              { 21306, 10, -4 },
              { 38142, 10, -4 },
              { 32922, 10, -4 },
              { 40868, 10, -4 },
              { 17634, 10, -4 },
              { 28488, 10, -4 },
              { 18397, 10, -4 },
              { 45411, 10, -4 },
              { 41119, 10, -4 },
              { 44027, 10, -4 },
              { 21942, 10, -4 },
              { 27162, 10, -4 },
              { 18936, 10, -4 },
              { 54348, 10, -4 },
              { 56563, 10, -4 },
              { 49286, 10, -4 },
              { 4255, 10, -3 },
              { 47612, 10, -4 },
              { 41505, 10, -4 },
              { 61411, 10, -4 },
              { 59196, 10, -4 },
              { 59197, 10, -4 },
              { 31596, 10, -4 },
              { 32953, 10, -4 },
              { 37702, 10, -4 },
              { 55732, 10, -4 },
              { 51441, 10, -4 },
              { 50363, 10, -4 },
              { 3546, 10, -4 },
              { 7219, 10, -4 },
              { 2095, 10, -4 },
              { 17033, 10, -4 },
              { 21326, 10, -4 },
              { 11971, 10, -4 },
              { 0, 10, 0 },
              { 737, 10, -4 },
              { 3008, 10, -4 },
              { 10413, 10, -4 },
              { 18359, 10, -4 },
              { 6708, 10, -4 },
              { 27472, 10, -4 },
              { 30102, 10, -4 },
              { 25352, 10, -4 }
            }
          }
        }
      }
    },
    charge 8,
    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 { 207, 10, -1 }
      },
      {
        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 22
      },
      {
        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 16
      },
      {
        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 '00000371F003F0000700000000200000000000000000000000000000
000000000000000000000000001008000000000000000000000000000000000000000000000000
000000000000000000000000000000000000000000000000000000000000000000000000000000
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 "ammonia;ruthenium(4+);ruthenium(5+);hexachloride;dihydrate"
      },
      {
        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 "ammonia;ruthenium(4+);ruthenium(5+);hexachloride;dihydrate"
      },
      {
        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 "azane;ruthenium(4+);ruthenium(5+);hexachloride;dihydrate"
      },
      {
        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 "azane;ruthenium(4+);ruthenium(5+);hexachloride;dihydrate"
      },
      {
        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 "azane;ruthenium(4+);ruthenium(5+);hexachloride;dihydrate"
      },
      {
        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 "ammonia;ruthenium(4+);ruthenium(5+);hexachloride;dihydrate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/6ClH.14H3N.2H2O.3Ru/h6*1H;14*1H3;2*1H2;;;/q;;;;;;
;;;;;;;;;;;;;;;;+4;2*+5/p-6"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "CIBHIQPXTCXIRW-UHFFFAOYSA-H"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "792.91832"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "Cl6H46N14O2Ru3+8"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "790.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "N.N.N.N.N.N.N.N.N.N.N.N.N.N.O.O.[Cl-].[Cl-].[Cl-].[Cl-].[C
l-].[Cl-].[Ru+4].[Ru+5].[Ru+5]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "N.N.N.N.N.N.N.N.N.N.N.N.N.N.O.O.[Cl-].[Cl-].[Cl-].[Cl-].[C
l-].[Cl-].[Ru+4].[Ru+5].[Ru+5]"
      },
      {
        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 { 16, 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 "789.91895"
      }
    },
    count {
      heavy-atom 25,
      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 25,
      tautomers -1
    }
  }
}