PC-Compounds ::= {
  {
    id {
      id cid 25273187
    },
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21
      },
      element {
        s,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 2,
          value -1
        },
        {
          aid 4,
          value 1
        }
      }
    },
    bonds {
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        1,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
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        10,
        10
      },
      aid2 {
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        7,
        9,
        9,
        5,
        6,
        12,
        13,
        8,
        11,
        7,
        9,
        14,
        15,
        16,
        10,
        17,
        18,
        19,
        20,
        21
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 8,
        bottom 4,
        below 11,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 4,
        top 7,
        bottom 9,
        below 14,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          11,
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          16,
          17,
          18,
          19,
          20,
          21
        },
        conformers {
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              { 15976, 10, -4 },
              { 28513, 10, -4 },
              { -5156, 10, -4 },
              { -11785, 10, -4 },
              { 8963, 10, -4 },
              { 8412, 10, -4 },
              { -26737, 10, -4 },
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              { -10209, 10, -4 },
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              { -31623, 10, -4 },
              { -29058, 10, -4 },
              { -29335, 10, -4 },
              { -43716, 10, -4 },
              { -30428, 10, -4 }
            },
            y {
              { 17879, 10, -4 },
              { -17876, 10, -4 },
              { 1263, 10, -4 },
              { -4299, 10, -4 },
              { 1613, 10, -4 },
              { 55, 10, -3 },
              { 15504, 10, -4 },
              { 2507, 10, -4 },
              { -6015, 10, -4 },
              { -11128, 10, -4 },
              { -4816, 10, -4 },
              { -1477, 10, -4 },
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              { -15231, 10, -4 },
              { -10296, 10, -4 },
              { -18279, 10, -4 }
            },
            z {
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              { 4316, 10, -4 },
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              { -862, 10, -3 },
              { -6091, 10, -4 },
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              { 11073, 10, -4 },
              { -6186, 10, -4 },
              { -10234, 10, -4 },
              { -1299, 10, -4 },
              { 7234, 10, -4 }
            },
            data {
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
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                value sval "0181A36300000001"
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              {
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              {
                urn {
                  label "Feature",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 35574, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
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              },
              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
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              {
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              {
                urn {
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                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1209, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
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          {
            urn {
              label "Diverse Conformer",
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    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "13 0.45",
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          "5 0.73",
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      },
      {
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        },
        value fval { 3, 10, 0 }
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      {
        urn {
          label "Features",
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          datatype stringlist,
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          "1 3 acceptor",
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          "1 4 donor",
          "3 2 3 9 anion",
          "5 1 4 5 6 7 rings"
        }
      }
    },
    count {
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      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}