PC-Compounds ::= {
  {
    id {
      id cid 5922
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8
      },
      aid2 {
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        9,
        7,
        8,
        5,
        6,
        9,
        7,
        10,
        8,
        11,
        12,
        13
      },
      order {
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14
        },
        conformers {
          {
            x {
              { -23048, 10, -4 },
              { -24561, 10, -4 },
              { 2489, 10, -3 },
              { -3058, 10, -4 },
              { 4156, 10, -4 },
              { 3686, 10, -4 },
              { 17989, 10, -4 },
              { 1754, 10, -3 },
              { -17594, 10, -4 },
              { -71, 10, -3 },
              { -1347, 10, -4 },
              { 24078, 10, -4 },
              { 23276, 10, -4 },
              { -32854, 10, -4 }
            },
            y {
              { -11851, 10, -4 },
              { 10829, 10, -4 },
              { -208, 10, -4 },
              { 339, 10, -4 },
              { 12226, 10, -4 },
              { -11821, 10, -4 },
              { 11417, 10, -4 },
              { -11553, 10, -4 },
              { 623, 10, -4 },
              { 21921, 10, -4 },
              { -21427, 10, -4 },
              { 20398, 10, -4 },
              { -20764, 10, -4 },
              { -11546, 10, -4 }
            },
            z {
              { -8, 10, -4 },
              { 5, 10, -4 },
              { -1, 10, -4 },
              { 0, 10, 0 },
              { -3, 10, -4 },
              { 3, 10, -4 },
              { -2, 10, -4 },
              { 3, 10, -4 },
              { 3, 10, -4 },
              { -5, 10, -4 },
              { 7, 10, -4 },
              { -4, 10, -4 },
              { 6, 10, -4 },
              { -1, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0000172200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 245099, 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 { 25429, 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 {
                  "12897270 3 18338231677984724591",
                  "14325111 11 18410856598521517444",
                  "16945 1 18266458711276541092",
                  "18185500 45 18339923714505032698",
                  "19973954 147 18410014351081827749",
                  "21040471 1 18266459982824250528",
                  "23402655 69 18268696239600094349",
                  "23552423 10 18333454239679605766",
                  "2748010 2 18411138047543600300",
                  "29004967 10 18408888416809731834",
                  "5084963 1 18271248334156010849"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 1685, 10, -1 },
                  { 334, 10, -2 },
                  { 149, 10, -2 },
                  { 59, 10, -2 },
                  { 89, 10, -2 },
                  { 3, 10, -2 },
                  { 0, 10, 0 },
                  { -5, 10, -2 },
                  { 0, 10, 0 },
                  { -12, 10, -2 },
                  { 0, 10, 0 },
                  { -3, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 353448, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 942, 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 {
              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 -0.65",
          "10 0.15",
          "11 0.15",
          "12 0.15",
          "13 0.15",
          "14 0.5",
          "2 -0.57",
          "3 -0.62",
          "4 0.09",
          "5 -0.15",
          "6 -0.15",
          "7 0.16",
          "8 0.16",
          "9 0.63"
        }
      },
      {
        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 { 1, 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",
          "3 1 2 9 anion",
          "6 3 4 5 6 7 8 rings"
        }
      }
    },
    count {
      heavy-atom 9,
      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 1
    }
  }
}