PC-Compound ::= {
  id {
    id cid 6321301
  },
  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
    },
    element {
      o,
      o,
      o,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      16,
      16
    },
    aid2 {
      6,
      35,
      15,
      37,
      17,
      38,
      5,
      8,
      22,
      6,
      7,
      18,
      9,
      19,
      10,
      20,
      21,
      11,
      12,
      23,
      13,
      14,
      24,
      25,
      26,
      27,
      28,
      29,
      30,
      31,
      32,
      15,
      33,
      16,
      34,
      17,
      17,
      36
    },
    order {
      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
    }
  },
  stereo {
    tetrahedral {
      center 5,
      above 4,
      top 6,
      bottom 7,
      below 18,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 6,
      above 1,
      top 5,
      bottom 9,
      below 19,
      parity clockwise,
      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
      },
      conformers {
        {
          x {
            { 34029612541199, 10, -13 },
            { 25369358062744, 10, -13 },
            { 42689867019653, 10, -13 },
            { 51350121498108, 10, -13 },
            { 51350121498108, 10, -13 },
            { 42689867019653, 10, -13 },
            { 60010375976562, 10, -13 },
            { 60010375976562, 10, -13 },
            { 42689867019653, 10, -13 },
            { 68670625686645, 10, -13 },
            { 60010375976562, 10, -13 },
            { 68670625686645, 10, -13 },
            { 34029612541199, 10, -13 },
            { 51350121498108, 10, -13 },
            { 34029612541199, 10, -13 },
            { 51350121498108, 10, -13 },
            { 42689867019653, 10, -13 },
            { 56719479560852, 10, -13 },
            { 42689867019653, 10, -13 },
            { 56025094985962, 10, -13 },
            { 63995661735535, 10, -13 },
            { 45980763435364, 10, -13 },
            { 54641017913818, 10, -13 },
            { 71770625114441, 10, -13 },
            { 6557062625885, 10, -12 },
            { 7403998374939, 10, -12 },
            { 66210374832153, 10, -13 },
            { 60010375976562, 10, -13 },
            { 53810377120972, 10, -13 },
            { 6557062625885, 10, -12 },
            { 7403998374939, 10, -12 },
            { 71770625114441, 10, -13 },
            { 28660254478455, 10, -13 },
            { 56719479560852, 10, -13 },
            { 34029612541199, 10, -13 },
            { 56719479560852, 10, -13 },
            { 2, 10, 0 },
            { 48059225082397, 10, -13 }
          },
          y {
            { 11549999713898, 10, -13 },
            { -23450000286102, 10, -13 },
            { -33450000286102, 10, -13 },
            { 21549999713898, 10, -13 },
            { 11549999713898, 10, -13 },
            { 654999971389771, 10, -15 },
            { 654999971389771, 10, -15 },
            { 26549999713898, 10, -13 },
            { -344999998807907, 10, -15 },
            { 11549999713898, 10, -13 },
            { 36549999713898, 10, -13 },
            { 21549999713898, 10, -13 },
            { -845000028610229, 10, -15 },
            { -845000028610229, 10, -15 },
            { -18450000286102, 10, -13 },
            { -18450000286102, 10, -13 },
            { -23450000286102, 10, -13 },
            { 14650000333786, 10, -13 },
            { 12749999761581, 10, -13 },
            { 180052384734154, 10, -15 },
            { 180052474141121, 10, -15 },
            { 24649999141693, 10, -13 },
            { 29649999141693, 10, -13 },
            { 618064284324646, 10, -15 },
            { 16919356584549, 10, -13 },
            { 14650000333786, 10, -13 },
            { 36549999713898, 10, -13 },
            { 42750000953674, 10, -13 },
            { 36549999713898, 10, -13 },
            { 16180642843246, 10, -13 },
            { 18449999094009, 10, -13 },
            { 26919355392456, 10, -13 },
            { -535000026226044, 10, -15 },
            { -535000026226044, 10, -15 },
            { 17749999761581, 10, -13 },
            { -21549999713898, 10, -13 },
            { -20350000858307, 10, -13 },
            { -36549999713898, 10, -13 }
          },
          style {
            annotation {
              wedge-down,
              wedge-up,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              5,
              6,
              9,
              9,
              13,
              14,
              15,
              16
            },
            aid2 {
              4,
              1,
              13,
              14,
              15,
              16,
              17,
              17
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2007.06.29"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.356",
        software "Cactvs",
        source "xemistry.com",
        release "2010.05.05"
      },
      value fval { 223, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.356",
        software "Cactvs",
        source "xemistry.com",
        release "2010.05.05"
      },
      value ival 4
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.356",
        software "Cactvs",
        source "xemistry.com",
        release "2010.05.05"
      },
      value ival 4
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.356",
        software "Cactvs",
        source "xemistry.com",
        release "2010.05.05"
      },
      value ival 5
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.356",
        software "Cactvs",
        source "xemistry.com",
        release "2010.05.05"
      },
      value binary '00000371E0723000000000000000000000000000000000000000300000
000000000000010000001E00100800000C3CE19806320682C00200800220420000020000202000
0888800E88880B362282911384700124D011999807D0F0B70E2000010000004000400002000000
8000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.0",
        software "LexiChem",
        source "openeye.com",
        release "2010.05.05"
      },
      value sval "4-[(1R,2R)-1-hydroxy-2-(isopropylamino)butyl]benzene-1,2-diol"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.0.0",
        software "LexiChem",
        source "openeye.com",
        release "2010.05.05"
      },
      value sval "4-[(1R,2R)-1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-d
iol"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.0",
        software "LexiChem",
        source "openeye.com",
        release "2010.05.05"
      },
      value sval "4-[(1R,2R)-1-hydroxy-2-(propan-2-ylamino)butyl]benzene-1,2-d
iol"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.0",
        software "LexiChem",
        source "openeye.com",
        release "2010.05.05"
      },
      value sval "4-[(1R,2R)-1-oxidanyl-2-(propan-2-ylamino)butyl]benzene-1,2-
diol"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.0",
        software "LexiChem",
        source "openeye.com",
        release "2010.05.05"
      },
      value sval "4-[(1R,2R)-1-hydroxy-2-(isopropylamino)butyl]pyrocatechol"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2010.05.05"
      },
      value sval "InChI=1S/C13H21NO3/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)
7-9/h5-8,10,13-17H,4H2,1-3H3/t10-,13-/m1/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2010.05.05"
      },
      value sval "HUYWAWARQUIQLE-ZWNOBZJWSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2010.05.05"
      },
      value fval { 17, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2010.05.05"
      },
      value fval { 239152144, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2010.05.05"
      },
      value sval "C13H21NO3"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2010.05.05"
      },
      value fval { 23931074, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.2",
        software "OEChem",
        source "openeye.com",
        release "2010.05.05"
      },
      value sval "CCC(C(C1=CC(=C(C=C1)O)O)O)NC(C)C"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.2",
        software "OEChem",
        source "openeye.com",
        release "2010.05.05"
      },
      value sval "CC[C@H]([C@@H](C1=CC(=C(C=C1)O)O)O)NC(C)C"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.356",
        software "Cactvs",
        source "xemistry.com",
        release "2010.05.05"
      },
      value fval { 727, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2010.05.05"
      },
      value fval { 239152144, 10, -6 }
    }
  },
  count {
    heavy-atom 17,
    atom-chiral 2,
    atom-chiral-def 2,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 10
  }
}