PC-Compounds ::= {
  {
    id {
      id cid 13289080
    },
    atoms {
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
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      },
      element {
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        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7
      },
      aid2 {
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        7,
        19,
        4,
        5,
        6,
        8,
        7,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 1,
        top 7,
        bottom 3,
        below 9,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
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          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19
        },
        conformers {
          {
            x {
              { -5492, 10, -4 },
              { -19701, 10, -4 },
              { 892, 10, -3 },
              { -2477, 10, -4 },
              { 21585, 10, -4 },
              { 12422, 10, -4 },
              { -15258, 10, -4 },
              { 5645, 10, -4 },
              { 79, 10, -3 },
              { 29407, 10, -4 },
              { 25536, 10, -4 },
              { 19557, 10, -4 },
              { 4227, 10, -4 },
              { 14815, 10, -4 },
              { 2112, 10, -3 },
              { -1389, 10, -3 },
              { -2321, 10, -3 },
              { -8583, 10, -4 },
              { -27886, 10, -4 }
            },
            y {
              { -17256, 10, -4 },
              { 5944, 10, -4 },
              { 2041, 10, -4 },
              { -4253, 10, -4 },
              { -6569, 10, -4 },
              { 15967, 10, -4 },
              { 4126, 10, -4 },
              { 3064, 10, -4 },
              { -5602, 10, -4 },
              { -1806, 10, -4 },
              { -8144, 10, -4 },
              { -16381, 10, -4 },
              { 23056, 10, -4 },
              { 15636, 10, -4 },
              { 20067, 10, -4 },
              { 13901, 10, -4 },
              { -1187, 10, -4 },
              { -16189, 10, -4 },
              { 11179, 10, -4 }
            },
            z {
              { -416, 10, -4 },
              { 8019, 10, -4 },
              { 2777, 10, -4 },
              { -5504, 10, -4 },
              { 3105, 10, -4 },
              { -2583, 10, -4 },
              { -5398, 10, -4 },
              { 13206, 10, -4 },
              { -15879, 10, -4 },
              { 9114, 10, -4 },
              { -6988, 10, -4 },
              { 7518, 10, -4 },
              { -1086, 10, -4 },
              { -13266, 10, -4 },
              { 2672, 10, -4 },
              { -10095, 10, -4 },
              { -10738, 10, -4 },
              { 8744, 10, -4 },
              { 7618, 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 "00CAC67800000004"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 102074, 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 { 25377, 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 18411135878611690868",
                  "21040471 1 18341894116662026564",
                  "24536 1 18197481025491278748",
                  "29004967 10 17968095261980969592",
                  "5084963 1 18272076193597774637",
                  "5943 1 12602394860987316671"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 25, 10, -1 },
                  { 148, 10, -2 },
                  { 79, 10, -2 },
                  { 7, 10, -2 },
                  { 4, 10, -2 },
                  { -3, 10, -2 },
                  { -17, 10, -2 },
                  { -37, 10, -2 },
                  { 28, 10, -2 },
                  { 9, 10, -2 },
                  { -19, 10, -2 },
                  { -7, 10, -2 },
                  { -2, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 234776, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
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                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 872, 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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              3,
              7,
              2,
              8,
              9,
              5
            }
          }
        }
      }
    },
    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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          "18 0.4",
          "19 0.4",
          "2 -0.68",
          "4 0.28",
          "7 0.28"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 2, 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 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "3 3 5 6 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 7,
      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 1
    }
  }
}