PC-Compounds ::= {
  {
    id {
      id cid 6519
    },
    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,
        43,
        44,
        45,
        46,
        47,
        48,
        49
      },
      element {
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29
      },
      aid2 {
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        33,
        22,
        26,
        23,
        27,
        24,
        28,
        25,
        29,
        26,
        46,
        27,
        47,
        28,
        48,
        29,
        49,
        22,
        23,
        24,
        25,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        30,
        42,
        31,
        43,
        32,
        44,
        33,
        45
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 26,
        above 13,
        top 17,
        bottom 30,
        below 42,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 27,
        above 14,
        top 18,
        bottom 31,
        below 43,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 28,
        above 15,
        top 19,
        bottom 32,
        below 44,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 29,
        above 16,
        top 20,
        bottom 33,
        below 45,
        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,
          43,
          44,
          45,
          46,
          47,
          48,
          49
        },
        conformers {
          {
            x {
              { 58301, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 106603, 10, -4 },
              { 102942, 10, -4 },
              { 92942, 10, -4 },
              { 2, 10, 0 },
              { 2366, 10, -3 },
              { 3366, 10, -3 },
              { 68301, 10, -4 },
              { 54641, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 80622, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 78301, 10, -4 },
              { 89282, 10, -4 },
              { 3732, 10, -3 },
              { 48301, 10, -4 },
              { 63301, 10, -4 },
              { 68301, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 58301, 10, -4 },
              { 68301, 10, -4 },
              { 89282, 10, -4 },
              { 3732, 10, -3 },
              { 58301, 10, -4 },
              { 63301, 10, -4 },
              { 97942, 10, -4 },
              { 2866, 10, -3 },
              { 63301, 10, -4 },
              { 73051, 10, -4 },
              { 73051, 10, -4 },
              { 75947, 10, -4 },
              { 67976, 10, -4 },
              { 50656, 10, -4 },
              { 58626, 10, -4 },
              { 53552, 10, -4 },
              { 53552, 10, -4 },
              { 71401, 10, -4 },
              { 94651, 10, -4 },
              { 31951, 10, -4 },
              { 55201, 10, -4 },
              { 81401, 10, -4 },
              { 94651, 10, -4 },
              { 31951, 10, -4 },
              { 45201, 10, -4 }
            },
            y {
              { -43301, 10, -4 },
              { -39641, 10, -4 },
              { -29641, 10, -4 },
              { -5, 10, -1 },
              { 866, 10, -3 },
              { -866, 10, -3 },
              { 5, 10, -1 },
              { -866, 10, -3 },
              { 866, 10, -3 },
              { 43301, 10, -4 },
              { 39641, 10, -4 },
              { 29641, 10, -4 },
              { -1732, 10, -3 },
              { 0, 10, 0 },
              { -0, 10, 0 },
              { 1732, 10, -3 },
              { -25981, 10, -4 },
              { 15, 10, -1 },
              { -15, 10, -1 },
              { 25981, 10, -4 },
              { 0, 10, 0 },
              { -866, 10, -3 },
              { 5, 10, -1 },
              { -5, 10, -1 },
              { 866, 10, -3 },
              { -25981, 10, -4 },
              { 5, 10, -1 },
              { -5, 10, -1 },
              { 25981, 10, -4 },
              { -34641, 10, -4 },
              { -0, 10, 0 },
              { -0, 10, 0 },
              { 34641, 10, -4 },
              { -12646, 10, -4 },
              { -4675, 10, -4 },
              { 9749, 10, -4 },
              { 9749, 10, -4 },
              { -9749, 10, -4 },
              { -9749, 10, -4 },
              { 12646, 10, -4 },
              { 4675, 10, -4 },
              { -20611, 10, -4 },
              { 81, 10, -2 },
              { -81, 10, -2 },
              { 20611, 10, -4 },
              { -3135, 10, -3 },
              { 181, 10, -2 },
              { -181, 10, -2 },
              { 3135, 10, -3 }
            },
            style {
              annotation {
                wavy,
                wavy,
                wavy,
                wavy
              },
              aid1 {
                26,
                27,
                28,
                29
              },
              aid2 {
                17,
                18,
                19,
                20
              }
            }
          }
        }
      }
    },
    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 { 474, 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 8
      },
      {
        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 4
      },
      {
        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 12
      },
      {
        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 '00000371E0703C000780000000000000000000000000000000000000
00000000000000000000001A02000800000E02B080830008000006000000000000000000000000
000000000001001010000000000200000100000400000000000000000000000000000000000000
000000000000000000'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 "2,2,2-trichloro-1-[3-(2,2,2-trichloro-1-hydroxy-ethoxy)-2,
2-bis[(2,2,2-trichloro-1-hydroxy-ethoxy)methyl]propoxy]ethanol"
      },
      {
        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 "2,2,2-trichloro-1-[3-(2,2,2-trichloro-1-hydroxyethoxy)-2,2
-bis[(2,2,2-trichloro-1-hydroxyethoxy)methyl]propoxy]ethanol"
      },
      {
        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 "2,2,2-trichloro-1-[3-(2,2,2-trichloro-1-hydroxyethoxy)-2,2
-bis[(2,2,2-trichloro-1-hydroxyethoxy)methyl]propoxy]ethanol"
      },
      {
        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 "2,2,2-trichloro-1-[3-(2,2,2-trichloro-1-hydroxyethoxy)-2,2
-bis[(2,2,2-trichloro-1-hydroxyethoxy)methyl]propoxy]ethanol"
      },
      {
        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 "2,2,2-tris(chloranyl)-1-[3-[2,2,2-tris(chloranyl)-1-oxidan
yl-ethoxy]-2,2-bis[[2,2,2-tris(chloranyl)-1-oxidanyl-ethoxy]methyl]propoxy]eth
anol"
      },
      {
        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 "2,2,2-trichloro-1-[3-(2,2,2-trichloro-1-hydroxy-ethoxy)-2,
2-bis[(2,2,2-trichloro-1-hydroxy-ethoxy)methyl]propoxy]ethanol"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C13H16Cl12O8/c14-10(15,16)5(26)30-1-9(2-31-6(27)1
1(17,18)19,3-32-7(28)12(20,21)22)4-33-8(29)13(23,24)25/h5-8,26-29H,1-4H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "OKACKALPXHBEMA-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 { 51, 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 "725.701899"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C13H16Cl12O8"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "725.7"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C(C(COC(C(Cl)(Cl)Cl)O)(COC(C(Cl)(Cl)Cl)O)COC(C(Cl)(Cl)Cl)O
)OC(C(Cl)(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 "C(C(COC(C(Cl)(Cl)Cl)O)(COC(C(Cl)(Cl)Cl)O)COC(C(Cl)(Cl)Cl)O
)OC(C(Cl)(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 { 118, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "719.710750"
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 4,
      atom-chiral-def 0,
      atom-chiral-undef 4,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}