PC-Compounds ::= {
  {
    id {
      id cid 123577
    },
    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
      },
      element {
        cl,
        cl,
        cl,
        si,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        f,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        28,
        28,
        29,
        30,
        30
      },
      aid2 {
        4,
        4,
        4,
        30,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        29,
        29,
        31,
        31,
        31,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        32,
        33,
        31,
        34,
        35
      },
      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
      }
    },
    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
        },
        conformers {
          {
            x {
              { 3366, 10, -3 },
              { 2, 10, 0 },
              { 2366, 10, -3 },
              { 2866, 10, -3 },
              { 66962, 10, -4 },
              { 76962, 10, -4 },
              { 75622, 10, -4 },
              { 85622, 10, -4 },
              { 58301, 10, -4 },
              { 68301, 10, -4 },
              { 84282, 10, -4 },
              { 94282, 10, -4 },
              { 49641, 10, -4 },
              { 59641, 10, -4 },
              { 102942, 10, -4 },
              { 92942, 10, -4 },
              { 111603, 10, -4 },
              { 101603, 10, -4 },
              { 123923, 10, -4 },
              { 120263, 10, -4 },
              { 110263, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 89282, 10, -4 },
              { 54641, 10, -4 },
              { 97942, 10, -4 },
              { 45981, 10, -4 },
              { 106603, 10, -4 },
              { 3732, 10, -3 },
              { 115263, 10, -4 },
              { 41996, 10, -4 },
              { 49966, 10, -4 },
              { 41306, 10, -4 },
              { 33335, 10, -4 }
            },
            y {
              { -2866, 10, -3 },
              { -25, 10, -1 },
              { -1134, 10, -3 },
              { -2, 10, 0 },
              { 366, 10, -3 },
              { -1366, 10, -3 },
              { 866, 10, -3 },
              { -866, 10, -3 },
              { -134, 10, -3 },
              { -1866, 10, -3 },
              { 1366, 10, -3 },
              { -366, 10, -3 },
              { -634, 10, -3 },
              { -2366, 10, -3 },
              { 134, 10, -3 },
              { 1866, 10, -3 },
              { 634, 10, -3 },
              { 2366, 10, -3 },
              { 25, 10, -1 },
              { 1134, 10, -3 },
              { 2866, 10, -3 },
              { -5, 10, -1 },
              { 0, 10, 0 },
              { -1, 10, 0 },
              { 5, 10, -1 },
              { -15, 10, -1 },
              { 1, 10, 0 },
              { -2, 10, 0 },
              { 15, 10, -1 },
              { -15, 10, -1 },
              { 2, 10, 0 },
              { -2475, 10, -3 },
              { -2475, 10, -3 },
              { -1025, 10, -3 },
              { -1025, 10, -3 }
            }
          }
        }
      }
    },
    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 { 65, 10, 1 }
      },
      {
        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 17
      },
      {
        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 0
      },
      {
        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 8
      },
      {
        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 '00000371807001C80600000000000000000000000000000000000000
000000000000000000000019100000002008008020104000000000000000000000000000000000
000000000000000000020000000000000000000000010080800000000000000000000000000000
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 "trichloro(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafl
uorodecyl)silane"
      },
      {
        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 "trichloro(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafl
uorodecyl)silane"
      },
      {
        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 "trichloro(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafl
uorodecyl)silane"
      },
      {
        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 "trichloro(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafl
uorodecyl)silane"
      },
      {
        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 "tris(chloranyl)-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-hept
adecakis(fluoranyl)decyl]silane"
      },
      {
        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 "trichloro(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafl
uorodecyl)silane"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C10H4Cl3F17Si/c11-31(12,13)2-1-3(14,15)4(16,17)5(
18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)30/h1-2H2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "VIFIHLXNOOCGLJ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "579.887638"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C10H4Cl3F17Si"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "581.6"
      },
      {
        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[Si](Cl)(Cl)Cl)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F
)F)(F)F)(F)F)(F)F"
      },
      {
        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[Si](Cl)(Cl)Cl)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F
)F)(F)F)(F)F)(F)F"
      },
      {
        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 { 0, 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 "579.887638"
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}