PC-Compounds ::= {
  {
    id {
      id cid 9818479
    },
    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
      },
      element {
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        15
      },
      aid2 {
        11,
        6,
        8,
        11,
        5,
        15,
        21,
        10,
        11,
        22,
        6,
        7,
        16,
        17,
        18,
        9,
        19,
        20,
        9,
        10,
        12,
        13,
        14,
        23,
        14,
        24,
        25,
        26,
        27,
        28
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 3,
        top 6,
        bottom 7,
        below 16,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          3,
          4,
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          6,
          7,
          8,
          9,
          10,
          11,
          12,
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          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28
        },
        conformers {
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              { 36264, 10, -4 },
              { -33993, 10, -4 },
              { 169, 10, -4 },
              { -37719, 10, -4 },
              { -2443, 10, -3 },
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              { 41598, 10, -4 }
            },
            y {
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              { 13944, 10, -4 },
              { 34997, 10, -4 },
              { 2555, 10, -4 },
              { 15215, 10, -4 },
              { 7014, 10, -4 }
            },
            z {
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              { 13712, 10, -4 },
              { -1962, 10, -4 },
              { 14017, 10, -4 },
              { 1146, 10, -3 },
              { -2479, 10, -4 },
              { 1888, 10, -4 },
              { -2623, 10, -4 },
              { -796, 10, -4 },
              { -3502, 10, -4 },
              { 716, 10, -4 },
              { -15159, 10, -4 }
            },
            data {
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                  release "2009.12.11"
                },
                value sval "0095D16F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 440782, 10, -4 }
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              {
                urn {
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                  release "2012.01.18"
                },
                value fval { 35745, 10, -3 }
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              {
                urn {
                  label "Fingerprint",
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                  software "PubChem",
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                  release "2012.11.26"
                },
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                }
              },
              {
                urn {
                  label "Shape",
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                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 0, 10, 0 },
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              {
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                value fval { 630531, 10, -3 }
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              {
                urn {
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                },
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        },
        data {
          {
            urn {
              label "Conformer",
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            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
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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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      },
      {
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          software "OEChem",
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          release "2012.01.18"
        },
        value fval { 16, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          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 3 donor",
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          "5 2 4 8 10 11 rings",
          "6 2 5 6 7 8 9 rings",
          "6 8 9 10 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}