PC-Compounds ::= {
  {
    id {
      id cid 8
    },
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
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      },
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        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9
      },
      aid2 {
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        21,
        10,
        22,
        10,
        6,
        7,
        8,
        9,
        11,
        12,
        10,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      order {
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        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 6,
        bottom 7,
        below 8,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 2,
        top 5,
        bottom 10,
        below 13,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22
        },
        conformers {
          {
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              { -17464, 10, -4 },
              { -24223, 10, -4 },
              { 8023, 10, -4 },
              { 1183, 10, -3 },
              { -6421, 10, -4 },
              { 17805, 10, -4 },
              { 25762, 10, -4 },
              { -16988, 10, -4 },
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              { 3357, 10, -3 },
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              { 3742, 10, -4 },
              { -16149, 10, -4 },
              { -24229, 10, -4 }
            },
            y {
              { -931, 10, -3 },
              { 18595, 10, -4 },
              { -13859, 10, -4 },
              { -1143, 10, -4 },
              { 1578, 10, -4 },
              { -3242, 10, -4 },
              { 7128, 10, -4 },
              { 12362, 10, -4 },
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              { 5029, 10, -4 },
              { -10973, 10, -4 },
              { 10105, 10, -4 },
              { 8255, 10, -4 },
              { 16266, 10, -4 },
              { 20751, 10, -4 },
              { -13248, 10, -4 },
              { -1934, 10, -4 },
              { -17659, 10, -4 },
              { -16665, 10, -4 },
              { 22653, 10, -4 },
              { -20234, 10, -4 }
            },
            z {
              { 12874, 10, -4 },
              { -4085, 10, -4 },
              { 7405, 10, -4 },
              { -10127, 10, -4 },
              { 3662, 10, -4 },
              { -1055, 10, -3 },
              { 4285, 10, -4 },
              { 8585, 10, -4 },
              { -11668, 10, -4 },
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              { -17703, 10, -4 },
              { -13782, 10, -4 },
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              { -21786, 10, -4 },
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              { -4661, 10, -4 },
              { 952, 10, -3 },
              { -2425, 10, -4 },
              { 4272, 10, -4 }
            },
            data {
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              {
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 144794, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 40669, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
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              },
              {
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                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 147, 10, -2 },
                  { 121, 10, -2 },
                  { 1, 10, -2 },
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              },
              {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 346557, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  version "1.8.3",
                  software "OEShape",
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                  release "2012.11.26"
                },
                value fval { 1128, 10, -1 }
              }
            }
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        },
        data {
          {
            urn {
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            },
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          },
          {
            urn {
              label "Diverse Conformer",
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    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
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          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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      {
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        value fval { 3, 10, 0 }
      },
      {
        urn {
          label "Features",
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          datatype stringlist,
          parameters "ImplicitMillsDean merged",
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 9 hydrophobe",
          "3 3 4 10 anion"
        }
      }
    },
    count {
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      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}