PC-Compounds ::= {
  {
    id {
      id cid 70474272
    },
    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
      },
      element {
        cl,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14
      },
      aid2 {
        29,
        7,
        24,
        10,
        26,
        13,
        27,
        15,
        28,
        8,
        22,
        23,
        8,
        9,
        16,
        10,
        17,
        11,
        12,
        18,
        19,
        13,
        20,
        14,
        21,
        15,
        15,
        25
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 2,
        top 8,
        bottom 9,
        below 16,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 6,
        top 7,
        bottom 10,
        below 17,
        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
        },
        conformers {
          {
            x {
              { 2202, 10, -3 },
              { 1403, 10, -3 },
              { 48671, 10, -4 },
              { 5369, 10, -4 },
              { 2269, 10, -3 },
              { 3135, 10, -3 },
              { 2269, 10, -3 },
              { 3135, 10, -3 },
              { 2269, 10, -3 },
              { 4001, 10, -3 },
              { 1403, 10, -3 },
              { 3135, 10, -3 },
              { 1403, 10, -3 },
              { 3135, 10, -3 },
              { 2269, 10, -3 },
              { 1732, 10, -3 },
              { 25981, 10, -4 },
              { 36025, 10, -4 },
              { 43996, 10, -4 },
              { 866, 10, -3 },
              { 3672, 10, -3 },
              { 3672, 10, -3 },
              { 25981, 10, -4 },
              { 1403, 10, -3 },
              { 3672, 10, -3 },
              { 5404, 10, -3 },
              { 0, 10, 0 },
              { 28059, 10, -4 },
              { 3202, 10, -3 }
            },
            y {
              { 0, 10, 0 },
              { 731, 10, -2 },
              { 731, 10, -2 },
              { 381, 10, -2 },
              { 281, 10, -2 },
              { 831, 10, -2 },
              { 681, 10, -2 },
              { 731, 10, -2 },
              { 581, 10, -2 },
              { 681, 10, -2 },
              { 531, 10, -2 },
              { 531, 10, -2 },
              { 431, 10, -2 },
              { 431, 10, -2 },
              { 381, 10, -2 },
              { 65, 10, -1 },
              { 762, 10, -2 },
              { 6335, 10, -3 },
              { 6335, 10, -3 },
              { 562, 10, -2 },
              { 562, 10, -2 },
              { 862, 10, -2 },
              { 862, 10, -2 },
              { 793, 10, -2 },
              { 4, 10, 0 },
              { 7, 10, 0 },
              { 412, 10, -2 },
              { 25, 10, -1 },
              { 0, 10, 0 }
            },
            style {
              annotation {
                wavy,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                8,
                9,
                9,
                11,
                12,
                13,
                14
              },
              aid2 {
                2,
                6,
                11,
                12,
                13,
                14,
                15,
                15
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        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 { 178, 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 5
      },
      {
        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 3
      },
      {
        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 '00000371C07238000400000000000000000000000000000000003000
00000000000000010000001E00100800000C3CE198063006804002008002204200000200002020
000888800688880B362282911380700125D011099807D0F0B50E20000100000040004000020000
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-(2-amino-1,3-dihydroxy-propyl)benzene-1,2-diol;hydrochlo
ride"
      },
      {
        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-(2-amino-1,3-dihydroxypropyl)benzene-1,2-diol;hydrochlor
ide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(2-amino-1,3-dihydroxypropyl)benzene-1,2-diol;hydrochlor
ide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(2-amino-1,3-dihydroxypropyl)benzene-1,2-diol;hydrochlor
ide"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-[2-azanyl-1,3-bis(oxidanyl)propyl]benzene-1,2-diol;hydro
chloride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "4-(2-amino-1,3-dihydroxy-propyl)pyrocatechol;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/C9H13NO4.ClH/c10-6(4-11)9(14)5-1-2-7(12)8(13)3-5;
/h1-3,6,9,11-14H,4,10H2;1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "CAFYSZXZBUEKNY-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 "235.0611356"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C9H14ClNO4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "235.66"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC(=C(C=C1C(C(CO)N)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 "C1=CC(=C(C=C1C(C(CO)N)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 { 107, 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 "235.0611356"
      }
    },
    count {
      heavy-atom 15,
      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
    }
  }
}