PC-Compounds ::= {
  {
    id {
      id cid 10551
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        9,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17
      },
      aid2 {
        8,
        9,
        10,
        11,
        18,
        33,
        19,
        34,
        20,
        35,
        18,
        19,
        20,
        36,
        37,
        15,
        27,
        28,
        16,
        29,
        30,
        17,
        31,
        32,
        18,
        21,
        22,
        19,
        23,
        24,
        20,
        25,
        26
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        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
        },
        conformers {
          {
            x {
              { 75079, 10, -4 },
              { 5369, 10, -4 },
              { 62089, 10, -4 },
              { 62089, 10, -4 },
              { 1403, 10, -3 },
              { 70749, 10, -4 },
              { 70749, 10, -4 },
              { 8374, 10, -3 },
              { 66419, 10, -4 },
              { 70079, 10, -4 },
              { 80079, 10, -4 },
              { 3135, 10, -3 },
              { 8807, 10, -3 },
              { 8807, 10, -3 },
              { 2269, 10, -3 },
              { 79409, 10, -4 },
              { 79409, 10, -4 },
              { 1403, 10, -3 },
              { 70749, 10, -4 },
              { 70749, 10, -4 },
              { 26675, 10, -4 },
              { 18705, 10, -4 },
              { 83395, 10, -4 },
              { 75424, 10, -4 },
              { 83395, 10, -4 },
              { 75424, 10, -4 },
              { 3672, 10, -3 },
              { 3135, 10, -3 },
              { 93439, 10, -4 },
              { 8807, 10, -3 },
              { 93439, 10, -4 },
              { 8807, 10, -3 },
              { 0, 10, 0 },
              { 5672, 10, -3 },
              { 5672, 10, -3 },
              { 89109, 10, -4 },
              { 6105, 10, -3 }
            },
            y {
              { 866, 10, -3 },
              { 53535, 10, -4 },
              { 9207, 10, -3 },
              { 5232, 10, -3 },
              { 38535, 10, -4 },
              { 7707, 10, -3 },
              { 3732, 10, -3 },
              { 1366, 10, -3 },
              { 366, 10, -3 },
              { 1732, 10, -3 },
              { 0, 10, 0 },
              { 48535, 10, -4 },
              { 8707, 10, -3 },
              { 4732, 10, -3 },
              { 53535, 10, -4 },
              { 9207, 10, -3 },
              { 5232, 10, -3 },
              { 48535, 10, -4 },
              { 8707, 10, -3 },
              { 4732, 10, -3 },
              { 58284, 10, -4 },
              { 58284, 10, -4 },
              { 9682, 10, -3 },
              { 9682, 10, -3 },
              { 5707, 10, -3 },
              { 5707, 10, -3 },
              { 51635, 10, -4 },
              { 42335, 10, -4 },
              { 9017, 10, -3 },
              { 8087, 10, -3 },
              { 5042, 10, -3 },
              { 4112, 10, -3 },
              { 50435, 10, -4 },
              { 8897, 10, -3 },
              { 4922, 10, -3 },
              { 1056, 10, -3 },
              { 676, 10, -3 }
            }
          }
        }
      }
    },
    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 { 124, 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 13
      },
      {
        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 8
      },
      {
        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 3
      },
      {
        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 '00000371E0633C004000000000000000000000000000000000000000
00000000000000000000001E00100800000000C180040008004002800800009008300000000000
000000808000000200000000000000000000000000000000000000000000000000000000000000
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 "2-aminoacetic acid;sulfuric acid"
      },
      {
        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 "2-aminoacetic acid;sulfuric acid"
      },
      {
        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 "2-aminoacetic acid;sulfuric acid"
      },
      {
        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 "2-aminoacetic acid;sulfuric acid"
      },
      {
        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 "2-azanylethanoic acid;sulfuric acid"
      },
      {
        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 "2-aminoacetic acid;sulfuric acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/3C2H5NO2.H2O4S/c3*3-1-2(4)5;1-5(2,3)4/h3*1,3H2,(H
,4,5);(H2,1,2,3,4)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "GZXOHHPYODFEGO-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 "323.06346492"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C6H17N3O10S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "323.28"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C(C(=O)O)N.C(C(=O)O)N.C(C(=O)O)N.OS(=O)(=O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C(C(=O)O)N.C(C(=O)O)N.C(C(=O)O)N.OS(=O)(=O)O"
      },
      {
        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 { 273, 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 "323.06346492"
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}