PC-Compounds ::= {
  {
    id {
      id cid 71309049
    },
    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,
        50,
        51,
        52,
        53
      },
      element {
        sn,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      isotope {
        {
          aid 18,
          value 2
        },
        {
          aid 19,
          value 2
        },
        {
          aid 20,
          value 2
        },
        {
          aid 21,
          value 2
        },
        {
          aid 22,
          value 2
        },
        {
          aid 23,
          value 2
        },
        {
          aid 24,
          value 2
        },
        {
          aid 25,
          value 2
        },
        {
          aid 26,
          value 2
        },
        {
          aid 27,
          value 2
        },
        {
          aid 28,
          value 2
        },
        {
          aid 29,
          value 2
        },
        {
          aid 30,
          value 2
        },
        {
          aid 31,
          value 2
        },
        {
          aid 32,
          value 2
        },
        {
          aid 33,
          value 2
        },
        {
          aid 34,
          value 2
        },
        {
          aid 35,
          value 2
        },
        {
          aid 36,
          value 2
        },
        {
          aid 37,
          value 2
        },
        {
          aid 38,
          value 2
        },
        {
          aid 39,
          value 2
        },
        {
          aid 40,
          value 2
        },
        {
          aid 41,
          value 2
        },
        {
          aid 42,
          value 2
        },
        {
          aid 43,
          value 2
        },
        {
          aid 44,
          value 2
        },
        {
          aid 45,
          value 2
        },
        {
          aid 46,
          value 2
        },
        {
          aid 47,
          value 2
        },
        {
          aid 48,
          value 2
        },
        {
          aid 49,
          value 2
        },
        {
          aid 50,
          value 2
        },
        {
          aid 51,
          value 2
        },
        {
          aid 52,
          value 2
        },
        {
          aid 53,
          value 2
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17
      },
      aid2 {
        2,
        3,
        4,
        5,
        6,
        18,
        19,
        7,
        20,
        21,
        8,
        22,
        23,
        9,
        24,
        25,
        10,
        26,
        27,
        11,
        28,
        29,
        12,
        30,
        31,
        13,
        32,
        33,
        14,
        34,
        35,
        15,
        36,
        37,
        16,
        38,
        39,
        17,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53
      },
      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,
        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,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53
        },
        conformers {
          {
            x {
              { 6001, 10, -3 },
              { 68671, 10, -4 },
              { 5135, 10, -3 },
              { 5501, 10, -3 },
              { 6501, 10, -3 },
              { 77331, 10, -4 },
              { 4269, 10, -3 },
              { 5001, 10, -3 },
              { 7001, 10, -3 },
              { 85991, 10, -4 },
              { 3403, 10, -3 },
              { 4501, 10, -3 },
              { 7501, 10, -3 },
              { 94651, 10, -4 },
              { 25369, 10, -4 },
              { 4001, 10, -3 },
              { 8001, 10, -3 },
              { 7342, 10, -3 },
              { 65571, 10, -4 },
              { 5445, 10, -3 },
              { 46601, 10, -4 },
              { 58996, 10, -4 },
              { 49641, 10, -4 },
              { 61025, 10, -4 },
              { 7038, 10, -3 },
              { 74231, 10, -4 },
              { 80431, 10, -4 },
              { 3959, 10, -3 },
              { 4579, 10, -3 },
              { 44641, 10, -4 },
              { 5538, 10, -3 },
              { 64641, 10, -4 },
              { 7538, 10, -3 },
              { 82891, 10, -4 },
              { 89091, 10, -4 },
              { 3093, 10, -3 },
              { 3713, 10, -3 },
              { 39641, 10, -4 },
              { 5038, 10, -3 },
              { 69641, 10, -4 },
              { 8038, 10, -3 },
              { 100021, 10, -4 },
              { 91551, 10, -4 },
              { 97751, 10, -4 },
              { 2, 10, 0 },
              { 28469, 10, -4 },
              { 22269, 10, -4 },
              { 3691, 10, -3 },
              { 34641, 10, -4 },
              { 4538, 10, -3 },
              { 8311, 10, -3 },
              { 74641, 10, -4 },
              { 8538, 10, -3 }
            },
            y {
              { 0, 10, 0 },
              { 5, 10, -1 },
              { -5, 10, -1 },
              { 866, 10, -3 },
              { -866, 10, -3 },
              { 1, 10, 0 },
              { -1, 10, 0 },
              { 1732, 10, -3 },
              { -1732, 10, -3 },
              { 15, 10, -1 },
              { -15, 10, -1 },
              { 25981, 10, -4 },
              { -25981, 10, -4 },
              { 2, 10, 0 },
              { -2, 10, 0 },
              { 34641, 10, -4 },
              { -34641, 10, -4 },
              { 1015, 10, -4 },
              { 10369, 10, -4 },
              { -10369, 10, -4 },
              { -1015, 10, -4 },
              { 1341, 10, -3 },
              { 556, 10, -3 },
              { -1341, 10, -3 },
              { -556, 10, -3 },
              { 15369, 10, -4 },
              { 4631, 10, -4 },
              { -4631, 10, -4 },
              { -15369, 10, -4 },
              { 1422, 10, -3 },
              { 2042, 10, -3 },
              { -2042, 10, -3 },
              { -1422, 10, -3 },
              { 20369, 10, -4 },
              { 9631, 10, -4 },
              { -9631, 10, -4 },
              { -20369, 10, -4 },
              { 22881, 10, -4 },
              { 29081, 10, -4 },
              { -29081, 10, -4 },
              { -22881, 10, -4 },
              { 231, 10, -2 },
              { 25369, 10, -4 },
              { 14631, 10, -4 },
              { -231, 10, -2 },
              { -25369, 10, -4 },
              { -14631, 10, -4 },
              { 4001, 10, -3 },
              { 31541, 10, -4 },
              { 37741, 10, -4 },
              { -4001, 10, -3 },
              { -37741, 10, -4 },
              { -31541, 10, -4 }
            }
          }
        }
      }
    },
    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 { 116, 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 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 '00000371F07800000000000000008000000000000000000000000000
000000000000000000000018000000000008008000000200000000000000000000000000000000
000000000000000000000000000000000000000000000000000000000000000000000000000000
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 "tetrakis(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)stannane"
      },
      {
        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 "tetrakis(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)stannane"
      },
      {
        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 "tetrakis(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)stannane"
      },
      {
        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 "tetrakis(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)stannane"
      },
      {
        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 "tetrakis(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)stannane"
      },
      {
        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 "tetrakis(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)stannane"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/4C4H9.Sn/c4*1-3-4-2;/h4*1,3-4H2,2H3;/i4*1D2,2D3,3
D2,4D2;"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "AFCAKJKUYFLYFK-RELSAODYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "384.409867"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C16H36Sn"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "383.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCC[Sn](CCCC)(CCCC)CCCC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[S
n](C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])(C([2H])([2H])C([2
H])([2H])C([2H])([2H])C([2H])([2H])[2H])C([2H])([2H])C([2H])([2H])C([2H])([2H]
)C([2H])([2H])[2H]"
      },
      {
        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 "384.409867"
      }
    },
    count {
      heavy-atom 17,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 36,
      covalent-unit 1,
      tautomers -1
    }
  }
}