PC-Compounds ::= {
  {
    id {
      id cid 70457864
    },
    atoms {
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
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        15,
        16,
        17,
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        20,
        21,
        22,
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        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42
      },
      element {
        f,
        f,
        f,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        22,
        22,
        23,
        23,
        24,
        24
      },
      aid2 {
        11,
        16,
        25,
        21,
        26,
        42,
        26,
        10,
        13,
        14,
        17,
        19,
        20,
        23,
        24,
        41,
        11,
        12,
        27,
        12,
        28,
        29,
        30,
        15,
        16,
        18,
        31,
        21,
        22,
        17,
        25,
        21,
        26,
        23,
        32,
        33,
        24,
        34,
        35,
        25,
        36,
        37,
        38,
        39,
        40
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 7,
        top 11,
        bottom 12,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 12,
        bottom 10,
        below 28,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
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          11,
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          19,
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          22,
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          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42
        },
        conformers {
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              { -60122, 10, -4 }
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            y {
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              { -21818, 10, -4 }
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            z {
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              { 18859, 10, -4 },
              { 645, 10, -4 },
              { 5959, 10, -4 }
            },
            data {
              {
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                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "04331A0800000001"
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              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
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                  release "2019.06.18"
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              {
                urn {
                  label "Feature",
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              {
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              {
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                  source "OpenEye Scientific Software",
                  release "2019.06.18"
                },
                value fvec {
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              {
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                  source "ncbi.nlm.nih.gov",
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                },
                value fval { 105217, 10, -2 }
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              {
                urn {
                  label "Shape",
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        data {
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            urn {
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          {
            urn {
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            },
            value ivec {
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    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
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          software "OEChem",
          source "OpenEye Scientific Software",
          release "2019.06.18"
        },
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      {
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          "3 5 6 26 anion",
          "6 13 15 16 17 22 25 rings",
          "6 7 13 14 15 18 21 rings",
          "6 8 9 19 20 23 24 rings"
        }
      }
    },
    count {
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      atom-chiral 2,
      atom-chiral-def 2,
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      bond-chiral-def 0,
      bond-chiral-undef 0,
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      covalent-unit 1,
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    }
  }
}