PC-Compounds ::= {
  {
    id {
      id cid 10972
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
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      },
      element {
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        o,
        o,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        8,
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      },
      aid2 {
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        7,
        5,
        6,
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        10,
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        12,
        13,
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      },
      order {
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        single,
        double,
        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 {
              { -12684, 10, -4 },
              { 15544, 10, -4 },
              { -28609, 10, -4 },
              { 5847, 10, -4 },
              { -6822, 10, -4 },
              { 15956, 10, -4 },
              { -17192, 10, -4 },
              { 2796, 10, -3 },
              { -10432, 10, -4 },
              { -5321, 10, -4 },
              { 7181, 10, -4 },
              { 36403, 10, -4 },
              { 25624, 10, -4 },
              { 3077, 10, -3 },
              { -19608, 10, -4 }
            },
            y {
              { -12392, 10, -4 },
              { 9253, 10, -4 },
              { 333, 10, -3 },
              { -409, 10, -4 },
              { 6524, 10, -4 },
              { 1582, 10, -4 },
              { -807, 10, -4 },
              { -708, 10, -3 },
              { 7452, 10, -4 },
              { 16426, 10, -4 },
              { -7241, 10, -4 },
              { -3686, 10, -4 },
              { -17451, 10, -4 },
              { -6472, 10, -4 },
              { -16962, 10, -4 }
            },
            z {
              { 5485, 10, -4 },
              { 10332, 10, -4 },
              { 1748, 10, -4 },
              { -8497, 10, -4 },
              { -7974, 10, -4 },
              { 749, 10, -4 },
              { 137, 10, -4 },
              { -1979, 10, -4 },
              { -18255, 10, -4 },
              { -3573, 10, -4 },
              { -15898, 10, -4 },
              { 4084, 10, -4 },
              { 581, 10, -4 },
              { -12532, 10, -4 },
              { 10717, 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 "00002ADC00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 80066, 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 { 2543, 10, -2 }
              },
              {
                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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                  "14390081 3 11600007634867558407",
                  "16714656 1 17603869974679712439",
                  "18185500 45 16371000845018428944",
                  "20096714 4 16128371631413181556",
                  "24536 1 18262508324859017028",
                  "29004967 10 18060139812906648814",
                  "5460574 1 18343022176895084749"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 386, 10, -2 },
                  { 97, 10, -2 },
                  { 88, 10, -2 },
                  { 3, 10, -2 },
                  { 17, 10, -2 },
                  { -7, 10, -2 },
                  { 47, 10, -2 },
                  { -24, 10, -2 },
                  { -8, 10, -2 },
                  { -6, 10, -2 },
                  { 25, 10, -2 },
                  { -15, 10, -2 },
                  { 31, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 26513, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 884, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
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              3,
              5,
              4
            }
          }
        }
      }
    },
    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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          "1 -0.65",
          "11 0.37",
          "15 0.5",
          "2 -0.57",
          "3 -0.57",
          "4 -0.73",
          "5 0.36",
          "6 0.57",
          "7 0.66",
          "8 0.06"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 3, 10, 0 }
      },
      {
        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 {
          "5",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "3 1 3 7 anion"
        }
      }
    },
    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 2
    }
  }
}