PC-Compounds ::= {
  {
    id {
      id cid 6604828
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10
      },
      aid2 {
        11,
        21,
        11,
        12,
        22,
        12,
        9,
        10,
        18,
        7,
        19,
        20,
        8,
        10,
        11,
        9,
        13,
        14,
        12,
        15,
        16,
        17
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 6,
        top 10,
        bottom 8,
        below 11,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 5,
        top 8,
        bottom 12,
        below 15,
        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,
          22
        },
        conformers {
          {
            x {
              { -16925, 10, -4 },
              { -15047, 10, -4 },
              { 27634, 10, -4 },
              { 23851, 10, -4 },
              { 5872, 10, -4 },
              { -24143, 10, -4 },
              { -12016, 10, -4 },
              { 362, 10, -4 },
              { 11828, 10, -4 },
              { -8237, 10, -4 },
              { -14763, 10, -4 },
              { 21583, 10, -4 },
              { 1989, 10, -4 },
              { -567, 10, -4 },
              { 1718, 10, -3 },
              { -1415, 10, -3 },
              { -9097, 10, -4 },
              { 6265, 10, -4 },
              { -26189, 10, -4 },
              { -3213, 10, -3 },
              { -18737, 10, -4 },
              { 34078, 10, -4 }
            },
            y {
              { -17248, 10, -4 },
              { -12406, 10, -4 },
              { -4907, 10, -4 },
              { -8285, 10, -4 },
              { 11046, 10, -4 },
              { 9214, 10, -4 },
              { 5082, 10, -4 },
              { 5471, 10, -4 },
              { 8945, 10, -4 },
              { 14279, 10, -4 },
              { -8932, 10, -4 },
              { -2259, 10, -4 },
              { -38, 10, -2 },
              { 13584, 10, -4 },
              { 17957, 10, -4 },
              { 12758, 10, -4 },
              { 24851, 10, -4 },
              { 2403, 10, -4 },
              { 2897, 10, -4 },
              { 8916, 10, -4 },
              { -26434, 10, -4 },
              { -12266, 10, -4 }
            },
            z {
              { 8196, 10, -4 },
              { -14, 10, -1 },
              { 12342, 10, -4 },
              { -9881, 10, -4 },
              { -11238, 10, -4 },
              { 9419, 10, -4 },
              { 2516, 10, -4 },
              { 11477, 10, -4 },
              { 1962, 10, -4 },
              { -9012, 10, -4 },
              { -2288, 10, -4 },
              { 506, 10, -4 },
              { 17076, 10, -4 },
              { 18824, 10, -4 },
              { 5141, 10, -4 },
              { -18103, 10, -4 },
              { -62, 10, -2 },
              { -16659, 10, -4 },
              { 17147, 10, -4 },
              { 3099, 10, -4 },
              { 5272, 10, -4 },
              { 11598, 10, -4 }
            },
            data {
              {
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                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0064C81C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
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                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 203541, 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 { 55932, 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 15719684155690504728",
                  "15310529 11 16950859006890063548",
                  "16945 1 18263370204615491041",
                  "20653085 51 12324519775593027350",
                  "20711983 138 17773610321034573086",
                  "21922407 69 17558830830237222920",
                  "23235687 12 18410569591779962416",
                  "23552423 10 17823991231945344397",
                  "29004967 10 17972877243944944289",
                  "369184 2 16486967367192186073"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 329, 10, -2 },
                  { 15, 10, -1 },
                  { 13, 10, -1 },
                  { 15, 10, -1 },
                  { 17, 10, -2 },
                  { 7, 10, -2 },
                  { 88, 10, -2 },
                  { -48, 10, -2 },
                  { -64, 10, -2 },
                  { 19, 10, -2 },
                  { -2, 10, -2 },
                  { 5, 10, -2 },
                  { -14, 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 { 441118, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1234, 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 {
              1,
              5,
              4,
              3,
              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 {
          "16",
          "1 -0.65",
          "10 0.27",
          "11 0.66",
          "12 0.66",
          "18 0.36",
          "19 0.36",
          "2 -0.57",
          "20 0.36",
          "21 0.5",
          "22 0.5",
          "3 -0.65",
          "4 -0.57",
          "5 -0.9",
          "6 -0.99",
          "7 0.33",
          "9 0.33"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 3, 10, 0 }
      },
      {
        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 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 5 donor",
          "1 6 cation",
          "1 6 donor",
          "3 1 2 11 anion",
          "3 3 4 12 anion",
          "5 5 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 12,
      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
    }
  }
}