PC-Compounds ::= {
  {
    id {
      id cid 66461
    },
    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
      },
      element {
        cl,
        cl,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        20
      },
      aid2 {
        13,
        19,
        7,
        29,
        5,
        9,
        18,
        20,
        18,
        20,
        8,
        9,
        11,
        10,
        21,
        22,
        23,
        24,
        12,
        25,
        26,
        13,
        14,
        15,
        27,
        28,
        16,
        17,
        30,
        31,
        32,
        33,
        19,
        34,
        19,
        35,
        36,
        37
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 3,
        top 8,
        bottom 9,
        below 11,
        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
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 3732, 10, -3 },
              { 2732, 10, -3 },
              { 45981, 10, -4 },
              { 55116, 10, -4 },
              { 56808, 10, -4 },
              { 3732, 10, -3 },
              { 4732, 10, -3 },
              { 3732, 10, -3 },
              { 5232, 10, -3 },
              { 3732, 10, -3 },
              { 6232, 10, -3 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 6732, 10, -3 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 47026, 10, -4 },
              { 3732, 10, -3 },
              { 61808, 10, -4 },
              { 53147, 10, -4 },
              { 46244, 10, -4 },
              { 352, 10, -2 },
              { 31215, 10, -4 },
              { 46494, 10, -4 },
              { 53397, 10, -4 },
              { 68147, 10, -4 },
              { 61244, 10, -4 },
              { 2422, 10, -3 },
              { 5135, 10, -3 },
              { 61951, 10, -4 },
              { 7042, 10, -3 },
              { 7269, 10, -3 },
              { 23291, 10, -4 },
              { 5135, 10, -3 },
              { 42419, 10, -4 },
              { 67974, 10, -4 }
            },
            y {
              { -3512, 10, -4 },
              { -33512, 10, -4 },
              { 6488, 10, -4 },
              { 21488, 10, -4 },
              { 1742, 10, -3 },
              { 33512, 10, -4 },
              { 6488, 10, -4 },
              { 6488, 10, -4 },
              { 16488, 10, -4 },
              { -2172, 10, -4 },
              { -3512, 10, -4 },
              { -2172, 10, -4 },
              { -8512, 10, -4 },
              { -8512, 10, -4 },
              { -10833, 10, -4 },
              { -18512, 10, -4 },
              { -18512, 10, -4 },
              { 31433, 10, -4 },
              { -23512, 10, -4 },
              { 24852, 10, -4 },
              { 8608, 10, -4 },
              { 12594, 10, -4 },
              { 22314, 10, -4 },
              { 15411, 10, -4 },
              { -4293, 10, -4 },
              { -8278, 10, -4 },
              { -52, 10, -4 },
              { 3933, 10, -4 },
              { 11857, 10, -4 },
              { -5412, 10, -4 },
              { -13933, 10, -4 },
              { -16202, 10, -4 },
              { -7733, 10, -4 },
              { -21612, 10, -4 },
              { -21612, 10, -4 },
              { 35582, 10, -4 },
              { 24204, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                5,
                6,
                6,
                7,
                11,
                11,
                13,
                14,
                16,
                17
              },
              aid2 {
                5,
                18,
                20,
                18,
                20,
                3,
                13,
                14,
                16,
                17,
                19,
                19
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 308, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 3
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 6
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value binary '00000371E07320000600000000000000000000000001600000003000
0000000000000001C000001E02080800000C46C19824371086081200A2022043240012000B3085
801DC800080A888A2E22819B118470002CC00318980790C0E00E84000000008100000800000001
020000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)-2-hexanol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12
-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "STMIIPIFODONDC-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 37, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "313.0748676"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C14H17Cl2N3O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "314.2"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 509, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "313.0748676"
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}