PC-Compounds ::= {
  {
    id {
      id cid 60193055
    },
    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
      },
      element {
        s,
        f,
        o,
        o,
        o,
        n,
        n,
        c,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        3,
        6,
        6,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24
      },
      aid2 {
        4,
        5,
        6,
        16,
        25,
        12,
        35,
        9,
        10,
        13,
        9,
        10,
        11,
        26,
        12,
        27,
        13,
        28,
        14,
        15,
        29,
        30,
        17,
        18,
        19,
        31,
        32,
        33,
        34,
        20,
        36,
        21,
        22,
        20,
        37,
        38,
        23,
        39,
        24,
        40,
        25,
        41,
        25,
        42
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 9,
        top 11,
        bottom 10,
        below 26,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 6,
        top 12,
        bottom 8,
        below 27,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 6,
        top 8,
        bottom 13,
        below 28,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        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
        },
        conformers {
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              { 3796, 10, -3 },
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            y {
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              { 423, 10, -4 },
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              { -153, 10, -4 },
              { -15963, 10, -4 },
              { -18618, 10, -4 }
            },
            z {
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              { -2163, 10, -3 },
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              { 1187, 10, -4 },
              { -38041, 10, -4 },
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              { -2563, 10, -4 },
              { 22284, 10, -4 },
              { -20772, 10, -4 },
              { 23965, 10, -4 },
              { -18885, 10, -4 }
            },
            data {
              {
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0396791F00000001"
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              {
                urn {
                  label "Energy",
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                urn {
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                },
                value fval { 40615, 10, -3 }
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              {
                urn {
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                  datatype stringlist,
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                  software "PubChem",
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              },
              {
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                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
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                value fvec {
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              {
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                value fval { 102768, 10, -2 }
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              {
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                value fval { 272, 10, 0 }
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        data {
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            urn {
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            value fval { 8, 10, -1 }
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          {
            urn {
              label "Diverse Conformer",
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              datatype uintvec,
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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",
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          release "2012.11.26"
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      },
      {
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        },
        value fval { 48, 10, -1 }
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      {
        urn {
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          "6 11 14 15 17 19 20 rings",
          "6 18 21 22 23 24 25 rings"
        }
      }
    },
    count {
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      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
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    }
  }
}