PC-Compounds ::= {
  {
    id {
      id cid 325003
    },
    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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        32,
        32,
        33,
        33
      },
      aid2 {
        8,
        9,
        10,
        11,
        22,
        60,
        23,
        61,
        30,
        64,
        31,
        65,
        34,
        66,
        35,
        67,
        68,
        69,
        18,
        20,
        48,
        19,
        21,
        49,
        15,
        16,
        36,
        37,
        17,
        38,
        39,
        18,
        40,
        41,
        19,
        42,
        43,
        44,
        45,
        46,
        47,
        22,
        50,
        51,
        23,
        52,
        53,
        24,
        54,
        25,
        55,
        26,
        28,
        27,
        29,
        30,
        56,
        31,
        57,
        32,
        58,
        33,
        59,
        34,
        35,
        34,
        62,
        35,
        63
      },
      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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 22,
        above 2,
        top 20,
        bottom 24,
        below 54,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 23,
        above 3,
        top 21,
        bottom 25,
        below 55,
        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 {
              { 126002, 10, -4 },
              { 83312, 10, -4 },
              { 1403, 10, -3 },
              { 91972, 10, -4 },
              { 5369, 10, -4 },
              { 74651, 10, -4 },
              { 2269, 10, -3 },
              { 134662, 10, -4 },
              { 117341, 10, -4 },
              { 121002, 10, -4 },
              { 131002, 10, -4 },
              { 65991, 10, -4 },
              { 3135, 10, -3 },
              { 48671, 10, -4 },
              { 48671, 10, -4 },
              { 57331, 10, -4 },
              { 4001, 10, -3 },
              { 57331, 10, -4 },
              { 4001, 10, -3 },
              { 65991, 10, -4 },
              { 3135, 10, -3 },
              { 74651, 10, -4 },
              { 2269, 10, -3 },
              { 74651, 10, -4 },
              { 2269, 10, -3 },
              { 83312, 10, -4 },
              { 1403, 10, -3 },
              { 65991, 10, -4 },
              { 3135, 10, -3 },
              { 83312, 10, -4 },
              { 1403, 10, -3 },
              { 65991, 10, -4 },
              { 3135, 10, -3 },
              { 74651, 10, -4 },
              { 2269, 10, -3 },
              { 4655, 10, -3 },
              { 42565, 10, -4 },
              { 50791, 10, -4 },
              { 54776, 10, -4 },
              { 59451, 10, -4 },
              { 63437, 10, -4 },
              { 3789, 10, -3 },
              { 33905, 10, -4 },
              { 5521, 10, -3 },
              { 51225, 10, -4 },
              { 42131, 10, -4 },
              { 46116, 10, -4 },
              { 7136, 10, -3 },
              { 25981, 10, -4 },
              { 63871, 10, -4 },
              { 59885, 10, -4 },
              { 33471, 10, -4 },
              { 37456, 10, -4 },
              { 74651, 10, -4 },
              { 2269, 10, -3 },
              { 88681, 10, -4 },
              { 866, 10, -3 },
              { 60622, 10, -4 },
              { 3672, 10, -3 },
              { 88681, 10, -4 },
              { 1403, 10, -3 },
              { 60622, 10, -4 },
              { 3672, 10, -3 },
              { 91972, 10, -4 },
              { 0, 10, 0 },
              { 69282, 10, -4 },
              { 28059, 10, -4 },
              { 140031, 10, -4 },
              { 111972, 10, -4 }
            },
            y {
              { 831, 10, -2 },
              { 1181, 10, -2 },
              { 481, 10, -2 },
              { 1531, 10, -2 },
              { 131, 10, -2 },
              { 1631, 10, -2 },
              { 31, 10, -2 },
              { 881, 10, -2 },
              { 781, 10, -2 },
              { 9176, 10, -3 },
              { 7444, 10, -3 },
              { 1081, 10, -2 },
              { 581, 10, -2 },
              { 881, 10, -2 },
              { 781, 10, -2 },
              { 931, 10, -2 },
              { 731, 10, -2 },
              { 1031, 10, -2 },
              { 631, 10, -2 },
              { 1181, 10, -2 },
              { 481, 10, -2 },
              { 1231, 10, -2 },
              { 431, 10, -2 },
              { 1331, 10, -2 },
              { 331, 10, -2 },
              { 1381, 10, -2 },
              { 281, 10, -2 },
              { 1381, 10, -2 },
              { 281, 10, -2 },
              { 1481, 10, -2 },
              { 181, 10, -2 },
              { 1481, 10, -2 },
              { 181, 10, -2 },
              { 1531, 10, -2 },
              { 131, 10, -2 },
              { 93926, 10, -4 },
              { 87023, 10, -4 },
              { 72274, 10, -4 },
              { 79177, 10, -4 },
              { 87274, 10, -4 },
              { 94177, 10, -4 },
              { 78926, 10, -4 },
              { 72023, 10, -4 },
              { 108926, 10, -4 },
              { 102023, 10, -4 },
              { 57274, 10, -4 },
              { 64177, 10, -4 },
              { 105, 10, -1 },
              { 612, 10, -2 },
              { 123926, 10, -4 },
              { 117023, 10, -4 },
              { 42274, 10, -4 },
              { 49177, 10, -4 },
              { 1169, 10, -2 },
              { 493, 10, -2 },
              { 135, 10, -1 },
              { 312, 10, -2 },
              { 135, 10, -1 },
              { 312, 10, -2 },
              { 1212, 10, -2 },
              { 543, 10, -2 },
              { 1512, 10, -2 },
              { 15, 10, -1 },
              { 1593, 10, -2 },
              { 162, 10, -2 },
              { 1662, 10, -2 },
              { 0, 10, 0 },
              { 85, 10, -1 },
              { 812, 10, -2 }
            },
            style {
              annotation {
                wavy,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                22,
                23,
                24,
                24,
                25,
                25,
                26,
                27,
                28,
                29,
                30,
                31,
                32,
                33
              },
              aid2 {
                2,
                3,
                26,
                28,
                27,
                29,
                30,
                31,
                32,
                33,
                34,
                35,
                34,
                35
              }
            }
          }
        }
      }
    },
    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 { 499, 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 12
      },
      {
        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 10
      },
      {
        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 13
      },
      {
        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 '00000371F07B3C004000000000000000000000000000000000003060
00000000000000014000001E00100800000C14E19806300682C002808002204200300200002020
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-[2-[6-[[2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]amino]he
xylamino]-1-hydroxy-ethyl]benzene-1,2-diol;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 "4-[2-[6-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]hex
ylamino]-1-hydroxyethyl]benzene-1,2-diol;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 "4-[2-[6-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]hex
ylamino]-1-hydroxyethyl]benzene-1,2-diol;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 "4-[2-[6-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]hex
ylamino]-1-hydroxyethyl]benzene-1,2-diol;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 "4-[2-[6-[[2-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-ethyl]ami
no]hexylamino]-1-oxidanyl-ethyl]benzene-1,2-diol;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 "4-[2-[6-[[2-(3,4-dihydroxyphenyl)-2-hydroxy-ethyl]amino]he
xylamino]-1-hydroxy-ethyl]pyrocatechol;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/C22H32N2O6.H2O4S/c25-17-7-5-15(11-19(17)27)21(29)
13-23-9-3-1-2-4-10-24-14-22(30)16-6-8-18(26)20(28)12-16;1-5(2,3)4/h5-8,11-12,2
1-30H,1-4,9-10,13-14H2;(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 "GTDCHGNGVGRHQY-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 "518.19341646"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C22H34N2O10S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "518.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC(=C(C=C1C(CNCCCCCCNCC(C2=CC(=C(C=C2)O)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 "C1=CC(=C(C=C1C(CNCCCCCCNCC(C2=CC(=C(C=C2)O)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 { 228, 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 "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 2,
      tautomers -1
    }
  }
}