PC-Compounds ::= {
  {
    id {
      id cid 23616499
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 8,
          value -1
        },
        {
          aid 9,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        32,
        32,
        33,
        33
      },
      aid2 {
        8,
        9,
        10,
        11,
        16,
        62,
        17,
        63,
        30,
        66,
        31,
        67,
        34,
        68,
        35,
        69,
        14,
        18,
        44,
        15,
        19,
        45,
        16,
        36,
        37,
        17,
        38,
        39,
        20,
        40,
        21,
        41,
        22,
        23,
        42,
        24,
        25,
        43,
        26,
        28,
        27,
        29,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        30,
        58,
        31,
        59,
        32,
        60,
        33,
        61,
        34,
        35,
        34,
        64,
        35,
        65
      },
      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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 16,
        above 2,
        top 14,
        bottom 20,
        below 40,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 3,
        top 15,
        bottom 21,
        below 41,
        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,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69
        },
        conformers {
          {
            x {
              { 10106, 10, -3 },
              { 1403, 10, -3 },
              { 8807, 10, -3 },
              { 5369, 10, -4 },
              { 79409, 10, -4 },
              { 2269, 10, -3 },
              { 9673, 10, -3 },
              { 924, 10, -2 },
              { 9606, 10, -3 },
              { 10972, 10, -3 },
              { 10606, 10, -3 },
              { 3135, 10, -3 },
              { 10539, 10, -3 },
              { 3135, 10, -3 },
              { 10539, 10, -3 },
              { 2269, 10, -3 },
              { 9673, 10, -3 },
              { 4001, 10, -3 },
              { 11405, 10, -3 },
              { 2269, 10, -3 },
              { 9673, 10, -3 },
              { 4001, 10, -3 },
              { 48671, 10, -4 },
              { 11405, 10, -3 },
              { 122711, 10, -4 },
              { 1403, 10, -3 },
              { 8807, 10, -3 },
              { 3135, 10, -3 },
              { 10539, 10, -3 },
              { 1403, 10, -3 },
              { 8807, 10, -3 },
              { 3135, 10, -3 },
              { 10539, 10, -3 },
              { 2269, 10, -3 },
              { 9673, 10, -3 },
              { 33471, 10, -4 },
              { 37456, 10, -4 },
              { 107511, 10, -4 },
              { 111496, 10, -4 },
              { 1732, 10, -3 },
              { 9136, 10, -3 },
              { 4001, 10, -3 },
              { 11405, 10, -3 },
              { 25981, 10, -4 },
              { 100021, 10, -4 },
              { 4621, 10, -3 },
              { 4001, 10, -3 },
              { 3381, 10, -3 },
              { 45571, 10, -4 },
              { 5404, 10, -3 },
              { 51771, 10, -4 },
              { 12025, 10, -3 },
              { 11405, 10, -3 },
              { 10785, 10, -3 },
              { 119611, 10, -4 },
              { 12808, 10, -3 },
              { 125811, 10, -4 },
              { 866, 10, -3 },
              { 827, 10, -2 },
              { 3672, 10, -3 },
              { 110759, 10, -4 },
              { 1403, 10, -3 },
              { 8807, 10, -3 },
              { 3672, 10, -3 },
              { 110759, 10, -4 },
              { 0, 10, 0 },
              { 7404, 10, -3 },
              { 28059, 10, -4 },
              { 102099, 10, -4 }
            },
            y {
              { 866, 10, -3 },
              { 6676, 10, -3 },
              { 8542, 10, -3 },
              { 3176, 10, -3 },
              { 5042, 10, -3 },
              { 2176, 10, -3 },
              { 4042, 10, -3 },
              { 366, 10, -3 },
              { 1732, 10, -3 },
              { 1366, 10, -3 },
              { 0, 10, 0 },
              { 7676, 10, -3 },
              { 9542, 10, -3 },
              { 6676, 10, -3 },
              { 8542, 10, -3 },
              { 6176, 10, -3 },
              { 8042, 10, -3 },
              { 8176, 10, -3 },
              { 100421, 10, -4 },
              { 5176, 10, -3 },
              { 7042, 10, -3 },
              { 9176, 10, -3 },
              { 7676, 10, -3 },
              { 110421, 10, -4 },
              { 9542, 10, -3 },
              { 4676, 10, -3 },
              { 6542, 10, -3 },
              { 4676, 10, -3 },
              { 6542, 10, -3 },
              { 3676, 10, -3 },
              { 5542, 10, -3 },
              { 3676, 10, -3 },
              { 5542, 10, -3 },
              { 3176, 10, -3 },
              { 5042, 10, -3 },
              { 60934, 10, -4 },
              { 67837, 10, -4 },
              { 79594, 10, -4 },
              { 86497, 10, -4 },
              { 5866, 10, -3 },
              { 7732, 10, -3 },
              { 7556, 10, -3 },
              { 9422, 10, -3 },
              { 7986, 10, -3 },
              { 9852, 10, -3 },
              { 9176, 10, -3 },
              { 9796, 10, -3 },
              { 9176, 10, -3 },
              { 71391, 10, -4 },
              { 7366, 10, -3 },
              { 8213, 10, -3 },
              { 110421, 10, -4 },
              { 116621, 10, -4 },
              { 110421, 10, -4 },
              { 90051, 10, -4 },
              { 9232, 10, -3 },
              { 10079, 10, -3 },
              { 4986, 10, -3 },
              { 6852, 10, -3 },
              { 4986, 10, -3 },
              { 6852, 10, -3 },
              { 7296, 10, -3 },
              { 9162, 10, -3 },
              { 3366, 10, -3 },
              { 5232, 10, -3 },
              { 3486, 10, -3 },
              { 5352, 10, -3 },
              { 1866, 10, -3 },
              { 3732, 10, -3 }
            },
            style {
              annotation {
                wavy,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                16,
                17,
                20,
                20,
                21,
                21,
                26,
                27,
                28,
                29,
                30,
                31,
                32,
                33
              },
              aid2 {
                2,
                3,
                26,
                28,
                27,
                29,
                30,
                31,
                32,
                33,
                34,
                35,
                34,
                35
              }
            }
          }
        }
      }
    },
    charge -2,
    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 { 249, 10, 0 }
      },
      {
        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 12
      },
      {
        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 8
      },
      {
        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 '00000371F07B3C004000000000000000000000000000000000003060
00000000000000014000001E00100800000C3CE19806320682C002008002204200300200002020
000888800E88880B362282911384700124D011999807D0F0B60E20000100000040004000020000
008000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[1-hydroxy-2-(isopropylamino)ethyl]benzene-1,2-diol;sulf
ate"
      },
      {
        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 "4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;su
lfate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;su
lfate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;su
lfate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[1-oxidanyl-2-(propan-2-ylamino)ethyl]benzene-1,2-diol;s
ulfate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[1-hydroxy-2-(isopropylamino)ethyl]pyrocatechol;sulfate"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/2C11H17NO3.H2O4S/c2*1-7(2)12-6-11(15)8-3-4-9(13)1
0(14)5-8;1-5(2,3)4/h2*3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4)/p-2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "ZOLBALGTFCCTJF-UHFFFAOYSA-L"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "518.19341646"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C22H34N2O10S-2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "518.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(C)NCC(C1=CC(=C(C=C1)O)O)O.CC(C)NCC(C1=CC(=C(C=C1)O)O)O.
[O-]S(=O)(=O)[O-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(C)NCC(C1=CC(=C(C=C1)O)O)O.CC(C)NCC(C1=CC(=C(C=C1)O)O)O.
[O-]S(=O)(=O)[O-]"
      },
      {
        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 { 234, 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 "518.19341646"
      }
    },
    count {
      heavy-atom 35,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 3,
      tautomers -1
    }
  }
}