PC-Compounds ::= {
  {
    id {
      id cid 2724705
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21
      },
      element {
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11
      },
      aid2 {
        6,
        10,
        10,
        11,
        7,
        19,
        8,
        20,
        9,
        21,
        7,
        11,
        12,
        8,
        13,
        9,
        14,
        10,
        15,
        16,
        17,
        18
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 1,
        top 7,
        bottom 11,
        below 12,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 3,
        top 8,
        bottom 6,
        below 13,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 4,
        top 7,
        bottom 9,
        below 14,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 5,
        top 10,
        bottom 8,
        below 15,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 1,
        top 2,
        bottom 9,
        below 16,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21
        },
        conformers {
          {
            x {
              { 633, 10, -3 },
              { 17237, 10, -4 },
              { -15357, 10, -4 },
              { -4469, 10, -4 },
              { -16045, 10, -4 },
              { 7751, 10, -4 },
              { -5552, 10, -4 },
              { -10333, 10, -4 },
              { -6228, 10, -4 },
              { 7368, 10, -4 },
              { 19297, 10, -4 },
              { 10173, 10, -4 },
              { -4594, 10, -4 },
              { -2122, 10, -3 },
              { -5735, 10, -4 },
              { 10306, 10, -4 },
              { 28851, 10, -4 },
              { 19862, 10, -4 },
              { -16199, 10, -4 },
              { -7525, 10, -4 },
              { -13215, 10, -4 }
            },
            y {
              { 1301, 10, -4 },
              { -8054, 10, -4 },
              { 17465, 10, -4 },
              { -2312, 10, -4 },
              { -15023, 10, -4 },
              { 11631, 10, -4 },
              { 1273, 10, -3 },
              { -664, 10, -4 },
              { -12747, 10, -4 },
              { -10495, 10, -4 },
              { 6168, 10, -4 },
              { 21079, 10, -4 },
              { 20309, 10, -4 },
              { -577, 10, -4 },
              { -21691, 10, -4 },
              { -18952, 10, -4 },
              { 7935, 10, -4 },
              { 1015, 10, -3 },
              { 10838, 10, -4 },
              { 5055, 10, -4 },
              { -22767, 10, -4 }
            },
            z {
              { -1447, 10, -3 },
              { 3736, 10, -4 },
              { -6245, 10, -4 },
              { 21898, 10, -4 },
              { -9726, 10, -4 },
              { -4654, 10, -4 },
              { 3014, 10, -4 },
              { 897, 10, -3 },
              { 347, 10, -4 },
              { -6382, 10, -4 },
              { 3512, 10, -4 },
              { -962, 10, -3 },
              { 10867, 10, -4 },
              { 10273, 10, -4 },
              { 6676, 10, -4 },
              { -12674, 10, -4 },
              { -1543, 10, -4 },
              { 13678, 10, -4 },
              { -13315, 10, -4 },
              { 2746, 10, -3 },
              { -14881, 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 "0029936100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 361522, 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 { 45729, 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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                  "13024252 1 17241870164102552400",
                  "137420 1 8183269088349213830",
                  "16945 1 18044076059287718404",
                  "18185500 45 17909272721092313014",
                  "21040471 1 18194686968813528292",
                  "21922407 69 15939549209603951504",
                  "29004967 10 17829882483945391490",
                  "5084963 1 18056507026056005698"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 19703, 10, -2 },
                  { 191, 10, -2 },
                  { 165, 10, -2 },
                  { 136, 10, -2 },
                  { 37, 10, -2 },
                  { 27, 10, -2 },
                  { 46, 10, -2 },
                  { -16, 10, -2 },
                  { 0, 10, 0 },
                  { -43, 10, -2 },
                  { -4, 10, -1 },
                  { -28, 10, -2 },
                  { -1, 10, -2 },
                  { -8, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 415771, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1091, 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 "2010.07.16"
            },
            value ivec {
              1,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "14",
          "1 -0.56",
          "10 0.56",
          "11 0.28",
          "19 0.4",
          "2 -0.56",
          "20 0.4",
          "21 0.4",
          "3 -0.68",
          "4 -0.68",
          "5 -0.68",
          "6 0.28",
          "7 0.28",
          "8 0.28",
          "9 0.28"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 12, 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 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "8 1 2 6 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 11,
      atom-chiral 5,
      atom-chiral-def 5,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}