PC-Compounds ::= {
  {
    id {
      id cid 45788682
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20
      },
      element {
        cl,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      isotope {
        {
          aid 11,
          value 2
        },
        {
          aid 12,
          value 2
        },
        {
          aid 13,
          value 2
        },
        {
          aid 14,
          value 2
        },
        {
          aid 15,
          value 2
        },
        {
          aid 16,
          value 2
        },
        {
          aid 17,
          value 2
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9
      },
      aid2 {
        10,
        4,
        9,
        4,
        5,
        6,
        11,
        7,
        12,
        13,
        14,
        15,
        16,
        17,
        8,
        18,
        10,
        19,
        10,
        20
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 362, 10, -2 },
              { 4486, 10, -3 },
              { 362, 10, -2 },
              { 362, 10, -2 },
              { 39621, 10, -4 },
              { 262, 10, -2 },
              { 2754, 10, -3 },
              { 2754, 10, -3 },
              { 4486, 10, -3 },
              { 362, 10, -2 },
              { 424, 10, -2 },
              { 41742, 10, -4 },
              { 45446, 10, -4 },
              { 33794, 10, -4 },
              { 2, 10, 0 },
              { 262, 10, -2 },
              { 2408, 10, -3 },
              { 2217, 10, -3 },
              { 2217, 10, -3 },
              { 5023, 10, -3 }
            },
            y {
              { 27611, 10, -4 },
              { 2611, 10, -4 },
              { -12389, 10, -4 },
              { -2389, 10, -4 },
              { -21785, 10, -4 },
              { -12389, 10, -4 },
              { 2611, 10, -4 },
              { 12611, 10, -4 },
              { 12611, 10, -4 },
              { 17611, 10, -4 },
              { -12389, 10, -4 },
              { -27611, 10, -4 },
              { -19665, 10, -4 },
              { -23906, 10, -4 },
              { -12389, 10, -4 },
              { -6189, 10, -4 },
              { -18215, 10, -4 },
              { -489, 10, -4 },
              { 15711, 10, -4 },
              { 15711, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                4,
                7,
                8,
                9
              },
              aid2 {
                4,
                9,
                7,
                8,
                10,
                10
              }
            }
          }
        }
      }
    },
    charge 0,
    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 { 103, 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 1
      },
      {
        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 0
      },
      {
        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 1
      },
      {
        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 '00000371C07200000400000000000000000000000000000000002C00
00000000000000018000001C02000000000D0AC116243E8092081000A001346744008280203107
2008D8203866980820E2C19391C42008608000C8C8071080400C00000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5-chloro-2-[1,2,2,2-tetradeuterio-1-(trideuteriomethyl)eth
yl]pyridine"
      },
      {
        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 "5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)pyridine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)pyridine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5-chloro-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)pyridine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5-chloranyl-2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)pyri
dine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "5-chloro-2-[1,2,2,2-tetradeuterio-1-(trideuteriomethyl)eth
yl]pyridine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C8H10ClN/c1-6(2)8-4-3-7(9)5-10-8/h3-6H,1-2H3/i1D3
,2D3,6D"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "ZMIHLLNNQVJXDJ-NWOXSKRJSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 26, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "162.0941142"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C8H10ClN"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "162.67"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC(C)C1=NC=C(C=C1)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "[2H]C([2H])([2H])C([2H])(C1=NC=C(C=C1)Cl)C([2H])([2H])[2H]"
      },
      {
        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 { 129, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "162.0941142"
      }
    },
    count {
      heavy-atom 10,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 7,
      covalent-unit 1,
      tautomers -1
    }
  }
}