PC-Compounds ::= {
  {
    id {
      id cid 6442265
    },
    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
      },
      element {
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        cl,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        15,
        16,
        16,
        17
      },
      aid2 {
        12,
        13,
        13,
        15,
        15,
        16,
        17,
        9,
        11,
        12,
        18,
        14,
        15,
        16,
        11,
        13,
        14,
        19,
        20,
        21,
        13,
        22,
        17,
        23,
        24,
        25,
        26
      },
      order {
        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
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 9,
        top 12,
        bottom 11,
        below 18,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 8,
        top 14,
        bottom 15,
        below 16,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 11,
        top 13,
        bottom 14,
        below 19,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 1,
        top 13,
        bottom 8,
        below 22,
        parity counterclockwise,
        type tetrahedral
      },
      planar {
        left 14,
        ltop 9,
        lbottom 10,
        right 17,
        rtop 26,
        rbottom 7,
        parity opposite,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 73897, 10, -4 },
              { 82907, 10, -4 },
              { 77939, 10, -4 },
              { 31773, 10, -4 },
              { 24728, 10, -4 },
              { 52135, 10, -4 },
              { 30706, 10, -4 },
              { 55943, 10, -4 },
              { 41954, 10, -4 },
              { 53355, 10, -4 },
              { 60721, 10, -4 },
              { 6967, 10, -3 },
              { 73091, 10, -4 },
              { 39366, 10, -4 },
              { 32819, 10, -4 },
              { 42999, 10, -4 },
              { 30706, 10, -4 },
              { 58143, 10, -4 },
              { 51155, 10, -4 },
              { 57543, 10, -4 },
              { 66853, 10, -4 },
              { 65351, 10, -4 },
              { 27155, 10, -4 },
              { 41499, 10, -4 },
              { 36814, 10, -4 },
              { 25336, 10, -4 }
            },
            y {
              { -15218, 10, -4 },
              { 1333, 10, -4 },
              { 11988, 10, -4 },
              { -19336, 10, -4 },
              { -3513, 10, -4 },
              { -19336, 10, -4 },
              { 19336, 10, -4 },
              { -235, 10, -4 },
              { -5323, 10, -4 },
              { 9424, 10, -4 },
              { 1925, 10, -3 },
              { -6155, 10, -4 },
              { 3242, 10, -4 },
              { 4336, 10, -4 },
              { -9391, 10, -4 },
              { -15269, 10, -4 },
              { 9336, 10, -4 },
              { -8446, 10, -4 },
              { 17634, 10, -4 },
              { 24574, 10, -4 },
              { 2017, 10, -3 },
              { -10603, 10, -4 },
              { -11912, 10, -4 },
              { -21284, 10, -4 },
              { -14836, 10, -4 },
              { 6236, 10, -4 }
            },
            style {
              annotation {
                wedge-up,
                wedge-up,
                wedge-down,
                wedge-down
              },
              aid1 {
                8,
                9,
                10,
                12
              },
              aid2 {
                18,
                16,
                19,
                1
              }
            }
          }
        }
      }
    },
    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 { 351, 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 0
      },
      {
        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 2
      },
      {
        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 '00000371C07000000700000000000000000000000001830000003000
00000000000000000000001802000000000F038000C00000000000008002004200000000002000
000000400002080000020101000000000080000000010080C00F80000000000000000800044000
220009100008800200'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 "(1R,3R,4S,5S,6E)-2,2,3-trichloro-5-(chloromethyl)-6-(chlor
omethylene)-5-(dichloromethyl)norbornane"
      },
      {
        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 "(1R,3R,4S,5S,6E)-2,2,3-trichloro-5-(chloromethyl)-6-(chlor
omethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane"
      },
      {
        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 "(1<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>E</I>)-2,2,3-
trichloro-5-(chloromethyl)-6-(chloromethylidene)-5-(dichloromethyl)bicyclo[2.2
.1]heptane"
      },
      {
        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 "(1R,3R,4S,5S,6E)-2,2,3-trichloro-5-(chloromethyl)-6-(chlor
omethylidene)-5-(dichloromethyl)bicyclo[2.2.1]heptane"
      },
      {
        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 "(1S,2S,3E,4R,6R)-2-[bis(chloranyl)methyl]-5,5,6-tris(chlor
anyl)-3-(chloranylmethylidene)-2-(chloromethyl)bicyclo[2.2.1]heptane"
      },
      {
        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 "(1R,3R,4S,5S,6E)-2,2,3-trichloro-5-(chloromethyl)-6-(chlor
omethylene)-5-(dichloromethyl)norbornane"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C10H9Cl7/c11-2-6-4-1-5(7(13)10(4,16)17)9(6,3-12)8
(14)15/h2,4-5,7-8H,1,3H2/b6-2+/t4-,5-,7-,9+/m1/s1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "AVTXMUPUFATHLW-NIOSIVRCSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 5, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "375.849444"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C10H9Cl7"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "377.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1C2C(C(C1C(=CCl)C2(CCl)C(Cl)Cl)(Cl)Cl)Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1[C@@H]2[C@H](C([C@H]1/C(=C\Cl)/[C@@]2(CCl)C(Cl)Cl)(Cl)Cl
)Cl"
      },
      {
        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 "373.852394"
      }
    },
    count {
      heavy-atom 17,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}