PC-Compounds ::= {
  {
    id {
      id cid 588
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
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        15
      },
      element {
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        n,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
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      },
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        15,
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        10,
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      },
      order {
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        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15
        },
        conformers {
          {
            x {
              { 26218, 10, -4 },
              { -7872, 10, -4 },
              { 6221, 10, -4 },
              { -17305, 10, -4 },
              { 5104, 10, -4 },
              { -6318, 10, -4 },
              { 13984, 10, -4 },
              { -20031, 10, -4 },
              { 6787, 10, -4 },
              { 6798, 10, -4 },
              { -26053, 10, -4 },
              { -17932, 10, -4 },
              { -25943, 10, -4 },
              { -26724, 10, -4 },
              { -16369, 10, -4 }
            },
            y {
              { 716, 10, -4 },
              { 6308, 10, -4 },
              { -11243, 10, -4 },
              { -15409, 10, -4 },
              { 12664, 10, -4 },
              { -7331, 10, -4 },
              { 28, 10, -3 },
              { 14013, 10, -4 },
              { 18511, 10, -4 },
              { 18511, 10, -4 },
              { 11712, 10, -4 },
              { 2476, 10, -3 },
              { 11803, 10, -4 },
              { -11659, 10, -4 },
              { -25508, 10, -4 }
            },
            z {
              { 15, 10, -4 },
              { -16, 10, -4 },
              { -2, 10, -4 },
              { 6, 10, -4 },
              { -9, 10, -4 },
              { -7, 10, -4 },
              { -3, 10, -4 },
              { 17, 10, -4 },
              { 9067, 10, -4 },
              { -9083, 10, -4 },
              { -8828, 10, -4 },
              { -54, 10, -4 },
              { 8958, 10, -4 },
              { 15, 10, -4 },
              { 21, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0000024C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 210703, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 20331, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
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                  "20096714 4 18338517413368617104",
                  "21040471 1 18266740181874011844",
                  "23552423 10 18260554411567074382",
                  "29004967 10 17830455346741406355"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 14382, 10, -2 },
                  { 266, 10, -2 },
                  { 159, 10, -2 },
                  { 57, 10, -2 },
                  { 65, 10, -2 },
                  { 16, 10, -2 },
                  { 0, 10, 0 },
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                  { 0, 10, 0 },
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                  { -1, 10, -2 },
                  { -2, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 29091, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 871, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 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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          "15 0.4",
          "2 -0.79",
          "3 -0.66",
          "4 -0.85",
          "5 0.43",
          "6 0.55",
          "7 0.72",
          "8 0.37"
        }
      },
      {
        urn {
          label "Count",
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          datatype double,
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 4, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 1 acceptor",
          "1 3 donor",
          "1 4 donor",
          "5 2 3 5 6 7 rings"
        }
      }
    },
    count {
      heavy-atom 8,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}