PC-Compounds ::= {
  {
    id {
      id cid 9338
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        7,
        8,
        8,
        9,
        9,
        10
      },
      aid2 {
        6,
        15,
        7,
        16,
        11,
        17,
        11,
        6,
        7,
        11,
        8,
        9,
        10,
        12,
        10,
        13,
        14
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17
        },
        conformers {
          {
            x {
              { 221, 10, -3 },
              { 2223, 10, -4 },
              { 22509, 10, -4 },
              { 24128, 10, -4 },
              { 2576, 10, -4 },
              { -4401, 10, -4 },
              { -4394, 10, -4 },
              { -18348, 10, -4 },
              { -18341, 10, -4 },
              { -25319, 10, -4 },
              { 17159, 10, -4 },
              { -23847, 10, -4 },
              { -23905, 10, -4 },
              { -36178, 10, -4 },
              { 11811, 10, -4 },
              { -4268, 10, -4 },
              { 32317, 10, -4 }
            },
            y {
              { 24, 10, -1 },
              { -23997, 10, -4 },
              { 18, 10, -4 },
              { -8, 10, -4 },
              { 2, 10, -4 },
              { 1208, 10, -3 },
              { -1208, 10, -3 },
              { 12077, 10, -4 },
              { -12084, 10, -4 },
              { -6, 10, -4 },
              { -1, 10, -4 },
              { 21449, 10, -4 },
              { -21419, 10, -4 },
              { -7, 10, -4 },
              { 22574, 10, -4 },
              { -3124, 10, -3 },
              { 25, 10, -4 }
            },
            z {
              { -263, 10, -4 },
              { -257, 10, -4 },
              { 12021, 10, -4 },
              { -10652, 10, -4 },
              { -263, 10, -4 },
              { -165, 10, -4 },
              { -159, 10, -4 },
              { 36, 10, -4 },
              { 42, 10, -4 },
              { 139, 10, -4 },
              { -48, 10, -3 },
              { 113, 10, -4 },
              { 124, 10, -4 },
              { 295, 10, -4 },
              { -385, 10, -4 },
              { -161, 10, -4 },
              { 11797, 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 "0000247A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 334497, 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 { 30503, 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 {
                  "10857977 72 18340759425025668553",
                  "12423570 1 13218448550550505015",
                  "12524768 44 18125442161642230868",
                  "15310529 11 16805039644389305941",
                  "16945 1 18410573989873673359",
                  "18185500 45 18335416880814754579",
                  "193761 8 17617942431004298173",
                  "20645464 45 17988632030379943066",
                  "21040471 1 18266740181968814469",
                  "23552423 10 18045227046104181951",
                  "23559900 14 18200038327283822886",
                  "241688 4 18123480383890441227",
                  "2748010 2 18411699902290930109",
                  "5084963 1 18059867206742050827"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 2029, 10, -1 },
                  { 303, 10, -2 },
                  { 201, 10, -2 },
                  { 77, 10, -2 },
                  { 38, 10, -2 },
                  { 0, 10, 0 },
                  { 4, 10, -2 },
                  { 0, 10, 0 },
                  { -1, 10, -2 },
                  { -33, 10, -2 },
                  { -2, 10, -2 },
                  { 41, 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 { 431642, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1131, 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,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "17",
          "1 -0.53",
          "10 -0.15",
          "11 0.63",
          "12 0.15",
          "13 0.15",
          "14 0.15",
          "15 0.45",
          "16 0.45",
          "17 0.5",
          "2 -0.53",
          "3 -0.65",
          "4 -0.57",
          "5 0.09",
          "6 0.08",
          "7 0.08",
          "8 -0.15",
          "9 -0.15"
        }
      },
      {
        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 {
          "6",
          "1 1 donor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 3 4 11 anion",
          "6 5 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 11,
      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 7
    }
  }
}