PC-Compounds ::= {
  {
    id {
      id cid 4162
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
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        18,
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        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30
      },
      element {
        o,
        o,
        n,
        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 {
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        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        7,
        7,
        7,
        8,
        8,
        8,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13
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      aid2 {
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        9,
        9,
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        6,
        7,
        8,
        9,
        6,
        10,
        11,
        14,
        12,
        15,
        16,
        13,
        17,
        18,
        19,
        20,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30
      },
      order {
        double,
        double,
        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
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 10,
        bottom 11,
        below 14,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
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          units-angstroms
        },
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          20,
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          22,
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          25,
          26,
          27,
          28,
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          30
        },
        conformers {
          {
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              { -2023, 10, -4 },
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              { -19427, 10, -4 },
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              { -1967, 10, -3 },
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              { -453, 10, -4 },
              { -36712, 10, -4 },
              { -40604, 10, -4 },
              { -33309, 10, -4 },
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            y {
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              { -1056, 10, -3 },
              { 6702, 10, -4 },
              { -655, 10, -4 },
              { 11682, 10, -4 },
              { -5471, 10, -4 },
              { 1716, 10, -4 },
              { -6828, 10, -4 },
              { -19873, 10, -4 },
              { -23408, 10, -4 }
            },
            z {
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              { -13652, 10, -4 },
              { -13283, 10, -4 },
              { -12044, 10, -4 },
              { -27539, 10, -4 },
              { 25546, 10, -4 },
              { 19859, 10, -4 },
              { 24859, 10, -4 }
            },
            data {
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                },
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              {
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                  source "openeye.com",
                  release "2012.01.18"
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                value fval { 291888, 10, -4 }
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              {
                urn {
                  label "Feature",
                  name "Self Overlap",
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                  version "2.1",
                  software "PubChem",
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                  release "2012.01.18"
                },
                value fval { 30446, 10, -3 }
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              {
                urn {
                  label "Fingerprint",
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                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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                  "68250623 7 18127679646757303362"
                }
              },
              {
                urn {
                  label "Shape",
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  software "PubChem",
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                },
                value fval { 506779, 10, -3 }
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              {
                urn {
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        data {
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            },
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          {
            urn {
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    },
    props {
      {
        urn {
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          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
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      },
      {
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      {
        urn {
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          release "2012.11.26"
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          "1 2 acceptor",
          "1 3 donor",
          "6 3 4 5 6 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 13,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}