PC-Compounds ::= {
  {
    id {
      id cid 64962687
    },
    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
      },
      element {
        cl,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21
      },
      aid2 {
        17,
        9,
        10,
        7,
        9,
        13,
        6,
        10,
        24,
        9,
        11,
        12,
        8,
        10,
        22,
        14,
        15,
        23,
        16,
        25,
        26,
        27,
        28,
        29,
        17,
        18,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        19,
        20,
        39,
        21,
        40,
        21,
        41,
        42
      },
      order {
        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,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 5,
        top 9,
        bottom 11,
        below 12,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 4,
        top 8,
        bottom 10,
        below 22,
        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
        },
        conformers {
          {
            x {
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 59641, 10, -4 },
              { 64641, 10, -4 },
              { 45981, 10, -4 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 69641, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 60718, 10, -4 },
              { 53815, 10, -4 },
              { 64641, 10, -4 },
              { 70841, 10, -4 },
              { 64641, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 2246, 10, -3 },
              { 2866, 10, -3 },
              { 3486, 10, -3 },
              { 69641, 10, -4 },
              { 75841, 10, -4 },
              { 69641, 10, -4 },
              { 31951, 10, -4 },
              { 6001, 10, -3 },
              { 31951, 10, -4 },
              { 45981, 10, -4 }
            },
            y {
              { -81, 10, -2 },
              { 19, 10, -2 },
              { 219, 10, -2 },
              { 19, 10, -2 },
              { 219, 10, -2 },
              { 169, 10, -2 },
              { 69, 10, -2 },
              { 19, 10, -2 },
              { 69, 10, -2 },
              { 169, 10, -2 },
              { 2556, 10, -3 },
              { 169, 10, -2 },
              { -81, 10, -2 },
              { 69, 10, -2 },
              { -81, 10, -2 },
              { 2556, 10, -3 },
              { -131, 10, -2 },
              { -131, 10, -2 },
              { -231, 10, -2 },
              { -231, 10, -2 },
              { -281, 10, -2 },
              { 7, 10, -2 },
              { 81, 10, -2 },
              { 281, 10, -2 },
              { 31666, 10, -4 },
              { 27681, 10, -4 },
              { 107, 10, -2 },
              { 169, 10, -2 },
              { 231, 10, -2 },
              { 12269, 10, -4 },
              { 1, 10, 0 },
              { 1531, 10, -4 },
              { -81, 10, -2 },
              { -143, 10, -2 },
              { -81, 10, -2 },
              { 1936, 10, -3 },
              { 2556, 10, -3 },
              { 3176, 10, -3 },
              { -1, 10, 0 },
              { -262, 10, -2 },
              { -262, 10, -2 },
              { -343, 10, -2 }
            },
            style {
              annotation {
                wavy,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                7,
                13,
                13,
                17,
                18,
                19,
                20
              },
              aid2 {
                12,
                8,
                17,
                18,
                19,
                20,
                21,
                21
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.05.21"
        },
        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 { 427, 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 2
      },
      {
        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 1
      },
      {
        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 '00000371E07B30000400000000000000000000000000000000003C40
00000000000000010000001E02100000000DAAC1902432C083C000008800255250008200002107
00088801886688086032C193B1D42008609600C8C8071000000800000000000000100000000000
000020000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-(2-chlorophenyl)-3-ethyl-6-isopropyl-3-methyl-piperazine
-2,5-dione"
      },
      {
        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 "1-(2-chlorophenyl)-3-ethyl-3-methyl-6-propan-2-ylpiperazin
e-2,5-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-(2-chlorophenyl)-3-ethyl-3-methyl-6-propan-2-ylpiperazin
e-2,5-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-(2-chlorophenyl)-3-ethyl-3-methyl-6-propan-2-ylpiperazin
e-2,5-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-(2-chlorophenyl)-3-ethyl-3-methyl-6-propan-2-yl-piperazi
ne-2,5-dione"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-(2-chlorophenyl)-3-ethyl-6-isopropyl-3-methyl-piperazine
-2,5-quinone"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C16H21ClN2O2/c1-5-16(4)15(21)19(12-9-7-6-8-11(12)
17)13(10(2)3)14(20)18-16/h6-10,13H,5H2,1-4H3,(H,18,20)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "MPQXICKPLDXGEU-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 35, 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 "308.1291556"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C16H21ClN2O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "308.80"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCC1(C(=O)N(C(C(=O)N1)C(C)C)C2=CC=CC=C2Cl)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCC1(C(=O)N(C(C(=O)N1)C(C)C)C2=CC=CC=C2Cl)C"
      },
      {
        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 { 494, 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 "308.1291556"
      }
    },
    count {
      heavy-atom 21,
      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 1,
      tautomers -1
    }
  }
}