PC-Compounds ::= {
  {
    id {
      id cid 23616057
    },
    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
      },
      element {
        cl,
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        23,
        23,
        23
      },
      aid2 {
        49,
        6,
        7,
        8,
        23,
        11,
        41,
        20,
        43,
        22,
        44,
        48,
        10,
        13,
        28,
        11,
        12,
        24,
        14,
        25,
        15,
        26,
        27,
        16,
        17,
        29,
        18,
        19,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        20,
        39,
        21,
        40,
        22,
        22,
        42,
        45,
        46,
        47
      },
      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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 9,
        top 11,
        bottom 12,
        below 24,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 3,
        top 10,
        bottom 14,
        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,
          46,
          47,
          48,
          49
        },
        conformers {
          {
            x {
              { 70079, 10, -4 },
              { 1403, 10, -3 },
              { 62089, 10, -4 },
              { 53429, 10, -4 },
              { 70749, 10, -4 },
              { 2269, 10, -3 },
              { 903, 10, -3 },
              { 1903, 10, -3 },
              { 79409, 10, -4 },
              { 79409, 10, -4 },
              { 70749, 10, -4 },
              { 8807, 10, -3 },
              { 8807, 10, -3 },
              { 70749, 10, -4 },
              { 9673, 10, -3 },
              { 8807, 10, -3 },
              { 9673, 10, -3 },
              { 62089, 10, -4 },
              { 79409, 10, -4 },
              { 62089, 10, -4 },
              { 79409, 10, -4 },
              { 70749, 10, -4 },
              { 5369, 10, -4 },
              { 7404, 10, -3 },
              { 76118, 10, -4 },
              { 84084, 10, -4 },
              { 92055, 10, -4 },
              { 7404, 10, -3 },
              { 8807, 10, -3 },
              { 9983, 10, -3 },
              { 102099, 10, -4 },
              { 9363, 10, -3 },
              { 9427, 10, -3 },
              { 8807, 10, -3 },
              { 8187, 10, -3 },
              { 9363, 10, -3 },
              { 102099, 10, -4 },
              { 9983, 10, -3 },
              { 5672, 10, -3 },
              { 84779, 10, -4 },
              { 62089, 10, -4 },
              { 84779, 10, -4 },
              { 48059, 10, -4 },
              { 76118, 10, -4 },
              { 2269, 10, -4 },
              { 0, 10, 0 },
              { 8469, 10, -4 },
              { 28059, 10, -4 },
              { 80079, 10, -4 }
            },
            y {
              { 0, 10, 0 },
              { 53005, 10, -4 },
              { 731, 10, -2 },
              { 381, 10, -2 },
              { 281, 10, -2 },
              { 58005, 10, -4 },
              { 61665, 10, -4 },
              { 44344, 10, -4 },
              { 831, 10, -2 },
              { 731, 10, -2 },
              { 681, 10, -2 },
              { 681, 10, -2 },
              { 881, 10, -2 },
              { 581, 10, -2 },
              { 731, 10, -2 },
              { 981, 10, -2 },
              { 831, 10, -2 },
              { 531, 10, -2 },
              { 531, 10, -2 },
              { 431, 10, -2 },
              { 431, 10, -2 },
              { 381, 10, -2 },
              { 48005, 10, -4 },
              { 762, 10, -2 },
              { 65, 10, -1 },
              { 6335, 10, -3 },
              { 6335, 10, -3 },
              { 862, 10, -2 },
              { 819, 10, -2 },
              { 67731, 10, -4 },
              { 762, 10, -2 },
              { 78469, 10, -4 },
              { 981, 10, -2 },
              { 1043, 10, -2 },
              { 981, 10, -2 },
              { 77731, 10, -4 },
              { 8, 10, 0 },
              { 88469, 10, -4 },
              { 562, 10, -2 },
              { 562, 10, -2 },
              { 793, 10, -2 },
              { 4, 10, 0 },
              { 412, 10, -2 },
              { 25, 10, -1 },
              { 53374, 10, -4 },
              { 44905, 10, -4 },
              { 42635, 10, -4 },
              { 54905, 10, -4 },
              { 0, 10, 0 }
            },
            style {
              annotation {
                wavy,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                10,
                11,
                14,
                14,
                18,
                19,
                20,
                21
              },
              aid2 {
                12,
                3,
                18,
                19,
                20,
                21,
                22,
                22
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.07.16"
        },
        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 { 315, 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 7
      },
      {
        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 6
      },
      {
        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 5
      },
      {
        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 '00000371E07238004400000000000000000000000000000000003000
00000000000000010000001E04100800000C3CE19806B20682C002828002204200700200002020
000888800E88880B362282911384700124D011999807D0F0B70E20000100000040004000020000
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)butyl]benzene-1,2-diol;meth
anesulfonic acid;hydrochloride"
      },
      {
        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)butyl]benzene-1,2-diol;me
thanesulfonic acid;hydrochloride"
      },
      {
        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)butyl]benzene-1,2-diol;me
thanesulfonic acid;hydrochloride"
      },
      {
        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)butyl]benzene-1,2-diol;me
thanesulfonic acid;hydrochloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "methanesulfonic
 acid;4-[1-oxidanyl-2-(propan-2-ylamino)butyl]benzene-1,2-diol;hydrochloride"
      },
      {
        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)butyl]pyrocatechol;mesylic
 acid;hydrochloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C13H21NO3.CH4O3S.ClH/c1-4-10(14-8(2)3)13(17)9-5-6
-11(15)12(16)7-9;1-5(2,3)4;/h5-8,10,13-17H,4H2,1-3H3;1H3,(H,2,3,4);1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "ZACNCRRNAYGFFG-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "371.1169364"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C14H26ClNO6S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "371.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C.CS(=O)(=O)O.Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C.CS(=O)(=O)O.Cl"
      },
      {
        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 { 136, 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 "371.1169364"
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}