PC-Compounds ::= {
  {
    id {
      id cid 23115911
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21
      },
      aid2 {
        5,
        6,
        7,
        8,
        13,
        36,
        20,
        38,
        22,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        12,
        14,
        27,
        13,
        23,
        24,
        15,
        25,
        16,
        17,
        26,
        18,
        19,
        28,
        29,
        30,
        31,
        32,
        33,
        20,
        34,
        21,
        35,
        22,
        22,
        37
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 2,
        top 12,
        bottom 15,
        below 25,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 57759, 10, -4 },
              { 44768, 10, -4 },
              { 36108, 10, -4 },
              { 53429, 10, -4 },
              { 66419, 10, -4 },
              { 49098, 10, -4 },
              { 52759, 10, -4 },
              { 62759, 10, -4 },
              { 5369, 10, -4 },
              { 110148, 10, -4 },
              { 62089, 10, -4 },
              { 62089, 10, -4 },
              { 53429, 10, -4 },
              { 70749, 10, -4 },
              { 53429, 10, -4 },
              { 70749, 10, -4 },
              { 79409, 10, -4 },
              { 44768, 10, -4 },
              { 62089, 10, -4 },
              { 44768, 10, -4 },
              { 62089, 10, -4 },
              { 53429, 10, -4 },
              { 64209, 10, -4 },
              { 68195, 10, -4 },
              { 53429, 10, -4 },
              { 70749, 10, -4 },
              { 5672, 10, -3 },
              { 76949, 10, -4 },
              { 70749, 10, -4 },
              { 64549, 10, -4 },
              { 76309, 10, -4 },
              { 84779, 10, -4 },
              { 82509, 10, -4 },
              { 39399, 10, -4 },
              { 67458, 10, -4 },
              { 44768, 10, -4 },
              { 67458, 10, -4 },
              { 30739, 10, -4 },
              { 58798, 10, -4 },
              { 71788, 10, -4 },
              { 43729, 10, -4 },
              { 10739, 10, -4 },
              { 0, 10, 0 },
              { 115517, 10, -4 },
              { 104779, 10, -4 }
            },
            y {
              { 866, 10, -3 },
              { 8542, 10, -3 },
              { 5042, 10, -3 },
              { 4042, 10, -3 },
              { 1366, 10, -3 },
              { 366, 10, -3 },
              { 1732, 10, -3 },
              { 0, 10, 0 },
              { 5581, 10, -3 },
              { 5581, 10, -3 },
              { 9542, 10, -3 },
              { 8542, 10, -3 },
              { 8042, 10, -3 },
              { 100421, 10, -4 },
              { 7042, 10, -3 },
              { 110421, 10, -4 },
              { 9542, 10, -3 },
              { 6542, 10, -3 },
              { 6542, 10, -3 },
              { 5542, 10, -3 },
              { 5542, 10, -3 },
              { 5042, 10, -3 },
              { 79594, 10, -4 },
              { 86497, 10, -4 },
              { 8662, 10, -3 },
              { 9422, 10, -3 },
              { 9852, 10, -3 },
              { 110421, 10, -4 },
              { 116621, 10, -4 },
              { 110421, 10, -4 },
              { 90051, 10, -4 },
              { 9232, 10, -3 },
              { 10079, 10, -3 },
              { 6852, 10, -3 },
              { 6852, 10, -3 },
              { 9162, 10, -3 },
              { 5232, 10, -3 },
              { 5352, 10, -3 },
              { 3732, 10, -3 },
              { 1056, 10, -3 },
              { 676, 10, -3 },
              { 5891, 10, -3 },
              { 5891, 10, -3 },
              { 5891, 10, -3 },
              { 5891, 10, -3 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                13,
                15,
                15,
                18,
                19,
                20,
                21
              },
              aid2 {
                2,
                18,
                19,
                20,
                21,
                22,
                22
              }
            }
          }
        }
      }
    },
    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 { 268, 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 10
      },
      {
        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 4
      },
      {
        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 '00000371E0723C004000000000000000000000000000000000003000
00000000000000010000001E00100800000C3CE19806320682C002808002204200300200002020
000888800E88880B362282911384700124D011999807D0F0B60E20000100000040004000020000
008000000000000000'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 "4-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol;sulf
uric acid;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 "4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;su
lfuric acid;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 "4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;su
lfuric acid;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 "4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;su
lfuric acid;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 "4-[1-oxidanyl-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;s
ulfuric acid;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 "4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;sulfuric
 acid;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/C11H17NO3.H2O4S.2H2O/c1-7(2)12-6-11(15)8-3-4-9(13
)10(14)5-8;1-5(2,3)4;;/h3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4);2*1H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "RSEMROAWIFPMIB-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 "345.10935248"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C11H23NO9S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "345.37"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC(C)NCC(C1=CC(=C(C=C1)O)O)O.O.O.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 "CC(C)NCC(C1=CC(=C(C=C1)O)O)O.O.O.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 { 158, 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 "345.10935248"
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 4,
      tautomers -1
    }
  }
}