PC-Compounds ::= {
  {
    id {
      id cid 1054
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        12
      },
      aid2 {
        7,
        21,
        9,
        22,
        10,
        23,
        8,
        11,
        6,
        7,
        9,
        10,
        11,
        8,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          18,
          19,
          20,
          21,
          22,
          23
        },
        conformers {
          {
            x {
              { 1638, 10, -3 },
              { -13948, 10, -4 },
              { -29071, 10, -4 },
              { 13042, 10, -4 },
              { -326, 10, -3 },
              { -8938, 10, -4 },
              { 10558, 10, -4 },
              { 18197, 10, -4 },
              { -1195, 10, -3 },
              { -2367, 10, -3 },
              { -427, 10, -4 },
              { 33087, 10, -4 },
              { -7279, 10, -4 },
              { -21643, 10, -4 },
              { -25968, 10, -4 },
              { -28868, 10, -4 },
              { -4241, 10, -4 },
              { 37142, 10, -4 },
              { 37556, 10, -4 },
              { 36192, 10, -4 },
              { 26038, 10, -4 },
              { -19534, 10, -4 },
              { -23284, 10, -4 }
            },
            y {
              { 18421, 10, -4 },
              { 24034, 10, -4 },
              { -12315, 10, -4 },
              { -16957, 10, -4 },
              { 5362, 10, -4 },
              { -6945, 10, -4 },
              { 6523, 10, -4 },
              { -4833, 10, -4 },
              { 1732, 10, -3 },
              { -877, 10, -3 },
              { -17698, 10, -4 },
              { -4142, 10, -4 },
              { 24332, 10, -4 },
              { 14778, 10, -4 },
              { -1688, 10, -3 },
              { 51, 10, -4 },
              { -27569, 10, -4 },
              { 285, 10, -3 },
              { -13946, 10, -4 },
              { -1121, 10, -4 },
              { 17639, 10, -4 },
              { 31781, 10, -4 },
              { -1898, 10, -3 }
            },
            z {
              { -5091, 10, -4 },
              { 9095, 10, -4 },
              { -9397, 10, -4 },
              { 314, 10, -3 },
              { -1042, 10, -4 },
              { 2066, 10, -4 },
              { -2061, 10, -4 },
              { 102, 10, -4 },
              { -3271, 10, -4 },
              { 3281, 10, -4 },
              { 4044, 10, -4 },
              { -865, 10, -4 },
              { -1028, 10, -3 },
              { -7669, 10, -4 },
              { 1029, 10, -3 },
              { 7125, 10, -4 },
              { 6473, 10, -4 },
              { 6518, 10, -4 },
              { 1124, 10, -4 },
              { -10919, 10, -4 },
              { -5446, 10, -4 },
              { 7268, 10, -4 },
              { -13474, 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 "0000041E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 318886, 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 { 35522, 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 {
                  "11206711 2 18334297547965642526",
                  "12423570 1 8199044249766361769",
                  "13380535 21 18051145695906163022",
                  "14617773 55 18200609075948365601",
                  "16945 1 18408328804067349226",
                  "17775402 16 18192147316144364941",
                  "193761 8 18048595915361419234",
                  "21040471 1 17977105652253986512",
                  "21501502 16 18193274096646376490",
                  "2334 1 17760091009411450794",
                  "23552423 10 18333734619355142999",
                  "23559900 14 17981897346453243526",
                  "241688 4 18117834400324435168",
                  "2748010 2 17903929099113795618",
                  "5084963 1 18272654558231077850",
                  "63268167 104 18123188167443265595"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 22437, 10, -2 },
                  { 37, 10, -1 },
                  { 226, 10, -2 },
                  { 76, 10, -2 },
                  { 93, 10, -2 },
                  { 85, 10, -2 },
                  { 0, 10, 0 },
                  { -82, 10, -2 },
                  { -44, 10, -2 },
                  { -71, 10, -2 },
                  { 23, 10, -2 },
                  { -27, 10, -2 },
                  { 6, 10, -2 },
                  { -47, 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 { 464978, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1283, 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,
              2,
              5,
              3,
              4
            }
          }
        }
      }
    },
    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 -0.53",
          "10 0.42",
          "11 0.16",
          "12 0.14",
          "17 0.15",
          "2 -0.68",
          "21 0.45",
          "22 0.4",
          "23 0.4",
          "3 -0.68",
          "4 -0.62",
          "5 -0.14",
          "6 -0.14",
          "7 0.08",
          "8 0.17",
          "9 0.42"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        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 {
          "7",
          "1 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "6 4 5 6 7 8 11 rings"
        }
      }
    },
    count {
      heavy-atom 12,
      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 3
    }
  }
}