PC-Compounds ::= {
  {
    id {
      id cid 70674155
    },
    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
      },
      element {
        fe,
        fe,
        s,
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 1,
          value 2
        },
        {
          aid 2,
          value 2
        },
        {
          aid 5,
          value -1
        },
        {
          aid 6,
          value -1
        },
        {
          aid 14,
          value 1
        },
        {
          aid 15,
          value 1
        },
        {
          aid 16,
          value 1
        },
        {
          aid 17,
          value 1
        },
        {
          aid 18,
          value 1
        },
        {
          aid 19,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        24,
        24,
        24,
        24,
        25,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33
      },
      aid2 {
        32,
        54,
        33,
        55,
        18,
        19,
        18,
        19,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        20,
        21,
        22,
        23,
        30,
        31,
        26,
        28,
        34,
        35,
        27,
        29,
        36,
        37,
        30,
        38,
        39,
        31,
        40,
        41,
        32,
        42,
        43,
        33,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        triple,
        triple,
        triple,
        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
        },
        conformers {
          {
            x {
              { 2869, 10, -4 },
              { 33608, 10, -4 },
              { 20809, 10, -3 },
              { 122099, 10, -4 },
              { 147469, 10, -4 },
              { 61477, 10, -4 },
              { 156129, 10, -4 },
              { 70138, 10, -4 },
              { 5369, 10, -4 },
              { 36108, 10, -4 },
              { 94473, 10, -4 },
              { 180464, 10, -4 },
              { 5369, 10, -4 },
              { 89473, 10, -4 },
              { 175464, 10, -4 },
              { 89473, 10, -4 },
              { 31108, 10, -4 },
              { 156129, 10, -4 },
              { 70138, 10, -4 },
              { 99473, 10, -4 },
              { 185464, 10, -4 },
              { 99473, 10, -4 },
              { 41108, 10, -4 },
              { 18211, 10, -3 },
              { 96118, 10, -4 },
              { 173449, 10, -4 },
              { 87458, 10, -4 },
              { 19077, 10, -3 },
              { 104779, 10, -4 },
              { 164789, 10, -4 },
              { 78798, 10, -4 },
              { 19943, 10, -3 },
              { 113439, 10, -4 },
              { 186095, 10, -4 },
              { 178124, 10, -4 },
              { 100104, 10, -4 },
              { 92133, 10, -4 },
              { 169464, 10, -4 },
              { 177435, 10, -4 },
              { 83473, 10, -4 },
              { 91444, 10, -4 },
              { 186785, 10, -4 },
              { 194755, 10, -4 },
              { 100793, 10, -4 },
              { 108764, 10, -4 },
              { 168774, 10, -4 },
              { 160804, 10, -4 },
              { 82783, 10, -4 },
              { 74813, 10, -4 },
              { 203415, 10, -4 },
              { 195445, 10, -4 },
              { 117424, 10, -4 },
              { 109454, 10, -4 },
              { 21346, 10, -3 },
              { 127469, 10, -4 },
              { 10739, 10, -4 },
              { 0, 10, 0 },
              { 41477, 10, -4 },
              { 30739, 10, -4 },
              { 99842, 10, -4 },
              { 89104, 10, -4 },
              { 185833, 10, -4 },
              { 175095, 10, -4 },
              { 10739, 10, -4 },
              { 0, 10, 0 }
            },
            y {
              { 19875, 10, -4 },
              { 19875, 10, -4 },
              { 225, 10, -2 },
              { 1, 10, 0 },
              { 275, 10, -2 },
              { 15, 10, -1 },
              { 125, 10, -2 },
              { 0, 10, 0 },
              { 44875, 10, -4 },
              { 44875, 10, -4 },
              { 3975, 10, -3 },
              { 5225, 10, -3 },
              { 69875, 10, -4 },
              { 8975, 10, -3 },
              { 7725, 10, -3 },
              { 6475, 10, -3 },
              { 69875, 10, -4 },
              { 225, 10, -2 },
              { 1, 10, 0 },
              { 8975, 10, -3 },
              { 7725, 10, -3 },
              { 6475, 10, -3 },
              { 69875, 10, -4 },
              { 275, 10, -2 },
              { 15, 10, -1 },
              { 225, 10, -2 },
              { 1, 10, 0 },
              { 225, 10, -2 },
              { 1, 10, 0 },
              { 275, 10, -2 },
              { 15, 10, -1 },
              { 275, 10, -2 },
              { 15, 10, -1 },
              { 3225, 10, -3 },
              { 3225, 10, -3 },
              { 1975, 10, -3 },
              { 1975, 10, -3 },
              { 1775, 10, -3 },
              { 1775, 10, -3 },
              { 5251, 10, -4 },
              { 5251, 10, -4 },
              { 1775, 10, -3 },
              { 1775, 10, -3 },
              { 5251, 10, -4 },
              { 5251, 10, -4 },
              { 3225, 10, -3 },
              { 3225, 10, -3 },
              { 1975, 10, -3 },
              { 1975, 10, -3 },
              { 3225, 10, -3 },
              { 3225, 10, -3 },
              { 1975, 10, -3 },
              { 1975, 10, -3 },
              { 256, 10, -2 },
              { 131, 10, -2 },
              { 47975, 10, -4 },
              { 47975, 10, -4 },
              { 47975, 10, -4 },
              { 47975, 10, -4 },
              { 4285, 10, -3 },
              { 4285, 10, -3 },
              { 5535, 10, -3 },
              { 5535, 10, -3 },
              { 72975, 10, -4 },
              { 72975, 10, -4 }
            }
          }
        }
      }
    },
    charge 8,
    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 { 915, 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 15
      },
      {
        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 7
      },
      {
        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 8
      },
      {
        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 '00000371F073BC006000002000000000000000000000000000000000
00000000000000000000001C04040800000800C540048000001040040100000003000000000000
002000000000000000020080000000000000000000001000000000000000000000000000000000
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 "diferrous;nitridooxonium;5-nitropentane-1-thiol;pentahydra
te"
      },
      {
        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 "iron(2+);nitrilooxonium;5-nitro-1-pentanethiol;pentahydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "azanylidyneoxidanium;iron(2+);5-nitropentane-1-thiol;penta
hydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "azanylidyneoxidanium;iron(2+);5-nitropentane-1-thiol;penta
hydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "azanylidyneoxidanium;iron(2+);5-nitropentane-1-thiol;penta
hydrate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "diferrous;nitrilooxonium;5-nitropentane-1-thiol;pentahydra
te"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/2C5H11NO2S.2Fe.4NO.5H2O/c2*7-6(8)4-2-1-3-5-9;;;4*
1-2;;;;;/h2*9H,1-5H2;;;;;;;5*1H2/q;;2*+2;4*+1;;;;;"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "SPESCSFHVAZZND-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 "620.016749"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C10H32Fe2N6O13S2+8"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "620.2"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C(CC[N+](=O)[O-])CCS.C(CC[N+](=O)[O-])CCS.N#[O+].N#[O+].N#
[O+].N#[O+].O.O.O.O.O.[Fe+2].[Fe+2]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C(CC[N+](=O)[O-])CCS.C(CC[N+](=O)[O-])CCS.N#[O+].N#[O+].N#
[O+].N#[O+].O.O.O.O.O.[Fe+2].[Fe+2]"
      },
      {
        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 { 198, 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 "620.016749"
      }
    },
    count {
      heavy-atom 33,
      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 13,
      tautomers -1
    }
  }
}