PC-Compounds ::= {
  {
    id {
      id cid 54445180
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      isotope {
        {
          aid 17,
          value 2
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12
      },
      aid2 {
        9,
        11,
        7,
        20,
        8,
        21,
        10,
        22,
        11,
        23,
        12,
        24,
        8,
        9,
        13,
        10,
        14,
        12,
        15,
        11,
        16,
        17,
        18,
        19
      },
      order {
        single,
        single,
        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 7,
        above 2,
        top 8,
        bottom 9,
        below 13,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 3,
        top 7,
        bottom 10,
        below 14,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 1,
        top 7,
        bottom 12,
        below 15,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 4,
        top 11,
        bottom 8,
        below 16,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 10,
        bottom 5,
        below 17,
        parity counterclockwise,
        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,
          23,
          24
        },
        conformers {
          {
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              { -5316, 10, -4 },
              { 21043, 10, -4 },
              { 28398, 10, -4 },
              { 5454, 10, -4 },
              { -34426, 10, -4 },
              { -2111, 10, -4 },
              { 12291, 10, -4 },
              { -11895, 10, -4 },
              { 15613, 10, -4 },
              { 5004, 10, -4 },
              { -26089, 10, -4 },
              { -2855, 10, -4 },
              { 14084, 10, -4 },
              { -12251, 10, -4 },
              { 16245, 10, -4 },
              { 7143, 10, -4 },
              { -26428, 10, -4 },
              { -29986, 10, -4 },
              { -5041, 10, -4 },
              { 19753, 10, -4 },
              { 3024, 10, -3 },
              { 2067, 10, -4 },
              { -4339, 10, -3 }
            },
            y {
              { -10827, 10, -4 },
              { 2361, 10, -3 },
              { 18435, 10, -4 },
              { -9449, 10, -4 },
              { -2035, 10, -3 },
              { -6811, 10, -4 },
              { 12448, 10, -4 },
              { 8276, 10, -4 },
              { 912, 10, -4 },
              { -496, 10, -3 },
              { -15609, 10, -4 },
              { 4326, 10, -4 },
              { 15787, 10, -4 },
              { 7663, 10, -4 },
              { -1539, 10, -4 },
              { -3243, 10, -4 },
              { -24281, 10, -4 },
              { 6291, 10, -4 },
              { 13015, 10, -4 },
              { 20661, 10, -4 },
              { 19125, 10, -4 },
              { -17863, 10, -4 },
              { -29463, 10, -4 },
              { -4439, 10, -4 }
            },
            z {
              { -5815, 10, -4 },
              { 7064, 10, -4 },
              { -3118, 10, -4 },
              { -672, 10, -4 },
              { 11253, 10, -4 },
              { -446, 10, -4 },
              { -1205, 10, -4 },
              { 1837, 10, -4 },
              { 1386, 10, -4 },
              { -5024, 10, -4 },
              { -2193, 10, -4 },
              { -3066, 10, -4 },
              { -11626, 10, -4 },
              { 12634, 10, -4 },
              { 12085, 10, -4 },
              { -15846, 10, -4 },
              { -8552, 10, -4 },
              { -13834, 10, -4 },
              { 2323, 10, -4 },
              { 16326, 10, -4 },
              { -12731, 10, -4 },
              { -5186, 10, -4 },
              { 11202, 10, -4 },
              { -3377, 10, -4 }
            },
            data {
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                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "033EC47C00000001"
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              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 281404, 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 { 60959, 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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                  "13380535 76 18122058964653772876",
                  "16945 1 18269848539974241494",
                  "18185500 45 17976824181508946090",
                  "193761 8 17547856252461469423",
                  "20645477 70 18412539921349845567",
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                  "23235685 24 18266454502193065684",
                  "23552423 10 18335986367851007133",
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                  "2748010 2 18267591392979059214",
                  "5084963 1 18272653411353354040",
                  "528862 383 18261664973633746712",
                  "63268167 104 18342178929065670657",
                  "66348 1 18051691044803939604"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 21174, 10, -2 },
                  { 355, 10, -2 },
                  { 215, 10, -2 },
                  { 76, 10, -2 },
                  { 175, 10, -2 },
                  { 49, 10, -2 },
                  { -8, 10, -2 },
                  { -46, 10, -2 },
                  { 36, 10, -2 },
                  { -58, 10, -2 },
                  { -4, 10, -1 },
                  { -5, 10, -2 },
                  { -12, 10, -2 },
                  { -19, 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 { 421589, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 123, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2011.09.13"
            },
            value ivec {
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              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 {
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          "11 0.56",
          "12 0.28",
          "2 -0.68",
          "20 0.4",
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          "22 0.4",
          "23 0.4",
          "24 0.4",
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          "4 -0.68",
          "5 -0.68",
          "6 -0.68",
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      },
      {
        urn {
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          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 22, 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 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 6 donor",
          "6 1 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 12,
      atom-chiral 5,
      atom-chiral-def 5,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 1,
      covalent-unit 1,
      tautomers 1
    }
  }
}