PC-Compounds ::= {
  {
    id {
      id cid 187828
    },
    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
      },
      element {
        as,
        na,
        na,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 2,
          value 1
        },
        {
          aid 3,
          value 1
        },
        {
          aid 5,
          value -1
        },
        {
          aid 7,
          value -1
        },
        {
          aid 9,
          value -1
        },
        {
          aid 10,
          value -1
        },
        {
          aid 12,
          value 1
        },
        {
          aid 13,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        4,
        4,
        5,
        6,
        7,
        8,
        12,
        13,
        14,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        21
      },
      aid2 {
        9,
        10,
        11,
        21,
        15,
        27,
        12,
        12,
        13,
        13,
        16,
        18,
        15,
        17,
        20,
        16,
        19,
        18,
        22,
        19,
        23,
        24,
        25,
        26,
        28,
        29,
        30
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 24335, 10, -4 },
              { 41656, 10, -4 },
              { 7015, 10, -4 },
              { 5369, 10, -4 },
              { 3135, 10, -3 },
              { 1403, 10, -3 },
              { 4001, 10, -3 },
              { 48671, 10, -4 },
              { 32996, 10, -4 },
              { 15675, 10, -4 },
              { 29335, 10, -4 },
              { 2269, 10, -3 },
              { 4001, 10, -3 },
              { 1403, 10, -3 },
              { 1403, 10, -3 },
              { 2269, 10, -3 },
              { 2269, 10, -3 },
              { 3135, 10, -3 },
              { 3135, 10, -3 },
              { 5369, 10, -4 },
              { 19335, 10, -4 },
              { 2269, 10, -3 },
              { 3672, 10, -3 },
              { 2269, 10, -4 },
              { 0, 10, 0 },
              { 8469, 10, -4 },
              { 0, 10, 0 },
              { 24705, 10, -4 },
              { 16235, 10, -4 },
              { 13966, 10, -4 }
            },
            y {
              { 866, 10, -3 },
              { 866, 10, -3 },
              { 866, 10, -3 },
              { 7269, 10, -3 },
              { 8769, 10, -3 },
              { 8769, 10, -3 },
              { 4269, 10, -3 },
              { 5769, 10, -3 },
              { 1366, 10, -3 },
              { 366, 10, -3 },
              { 0, 10, 0 },
              { 8269, 10, -3 },
              { 5269, 10, -3 },
              { 5769, 10, -3 },
              { 6769, 10, -3 },
              { 7269, 10, -3 },
              { 5269, 10, -3 },
              { 5769, 10, -3 },
              { 6769, 10, -3 },
              { 5269, 10, -3 },
              { 1732, 10, -3 },
              { 4649, 10, -3 },
              { 7079, 10, -3 },
              { 58059, 10, -4 },
              { 4959, 10, -3 },
              { 4732, 10, -3 },
              { 6959, 10, -3 },
              { 2042, 10, -3 },
              { 2269, 10, -3 },
              { 1422, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                14,
                14,
                15,
                16,
                17,
                18
              },
              aid2 {
                15,
                17,
                16,
                19,
                18,
                19
              }
            }
          }
        }
      }
    },
    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 { 295, 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 8
      },
      {
        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 1
      },
      {
        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 '00000371C0733C300000000040000000000000000000000000003000
00000000000000010000001E01040800000C0C81980032C6801042008102244243008200002022
00208800056C8A0A262292D1D380700064C05108D807B0C0200E00400040040810000080008008
102000000000000000'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 "disodium;2-methyl-4,6-dinitro-phenol;methyl-dioxido-oxo-la
mbda5-arsane"
      },
      {
        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 "disodium;2-methyl-4,6-dinitrophenol;methyl-dioxido-oxoarso
rane"
      },
      {
        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 "disodium;2-methyl-4,6-dinitrophenol;methyl-dioxido-oxo-&la
mbda;<SUP>5</SUP>-arsane"
      },
      {
        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 "disodium;2-methyl-4,6-dinitrophenol;methyl-dioxido-oxo-lam
bda5-arsane"
      },
      {
        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 "disodium;methyl-bis(oxidanidyl)-oxidanylidene-lambda5-arsa
ne;2-methyl-4,6-dinitro-phenol"
      },
      {
        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 "disodium;keto-methyl-dioxido-arsorane;2-methyl-4,6-dinitro
-phenol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C7H6N2O5.CH5AsO3.2Na/c1-4-2-5(8(11)12)3-6(7(4)10)
9(13)14;1-2(3,4)5;;/h2-3,10H,1H3;1H3,(H2,3,4,5);;/q;;2*+1/p-2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "QJQKPQISRLUNHD-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 "381.937023"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C8H9AsN2Na2O8"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "382.07"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-].C[As](=O)([O-])[
O-].[Na+].[Na+]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-].C[As](=O)([O-])[
O-].[Na+].[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 { 175, 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 "381.937023"
      }
    },
    count {
      heavy-atom 21,
      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 4,
      tautomers -1
    }
  }
}