PC-Compounds ::= {
  {
    id {
      id cid 16043
    },
    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,
        25,
        26
      },
      element {
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        11,
        12
      },
      aid2 {
        8,
        25,
        10,
        26,
        4,
        5,
        6,
        7,
        8,
        9,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        11,
        10,
        22,
        12,
        12,
        23,
        24
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
          24,
          25,
          26
        },
        conformers {
          {
            x {
              { 9726, 10, -4 },
              { -30697, 10, -4 },
              { 17081, 10, -4 },
              { 2366, 10, -4 },
              { 17558, 10, -4 },
              { 2433, 10, -3 },
              { 25092, 10, -4 },
              { -17, 10, -3 },
              { -7371, 10, -4 },
              { -20687, 10, -4 },
              { -13485, 10, -4 },
              { -23744, 10, -4 },
              { 27995, 10, -4 },
              { 12987, 10, -4 },
              { 13105, 10, -4 },
              { 18693, 10, -4 },
              { 34213, 10, -4 },
              { 26037, 10, -4 },
              { 35158, 10, -4 },
              { 20093, 10, -4 },
              { 26356, 10, -4 },
              { -5794, 10, -4 },
              { -16011, 10, -4 },
              { -34075, 10, -4 },
              { 5714, 10, -4 },
              { -3925, 10, -3 }
            },
            y {
              { -22161, 10, -4 },
              { 15331, 10, -4 },
              { 5446, 10, -4 },
              { 645, 10, -4 },
              { 20881, 10, -4 },
              { 29, 10, -4 },
              { 697, 10, -4 },
              { -12794, 10, -4 },
              { 10267, 10, -4 },
              { 6109, 10, -4 },
              { -16951, 10, -4 },
              { -7499, 10, -4 },
              { 24298, 10, -4 },
              { 25201, 10, -4 },
              { 25311, 10, -4 },
              { 2346, 10, -4 },
              { 4676, 10, -4 },
              { -10766, 10, -4 },
              { 5048, 10, -4 },
              { 3729, 10, -4 },
              { -10157, 10, -4 },
              { 20964, 10, -4 },
              { -27521, 10, -4 },
              { -10867, 10, -4 },
              { -3102, 10, -3 },
              { 10698, 10, -4 }
            },
            z {
              { 105, 10, -4 },
              { -12, 10, -4 },
              { -21, 10, -4 },
              { 18, 10, -4 },
              { -99, 10, -4 },
              { -12534, 10, -4 },
              { 12301, 10, -4 },
              { 8, 10, -3 },
              { -21, 10, -4 },
              { 6, 10, -4 },
              { 107, 10, -4 },
              { 69, 10, -4 },
              { -222, 10, -4 },
              { -9083, 10, -4 },
              { 8892, 10, -4 },
              { -2165, 10, -3 },
              { -1357, 10, -3 },
              { -12352, 10, -4 },
              { 12383, 10, -4 },
              { 21577, 10, -4 },
              { 1271, 10, -3 },
              { -57, 10, -4 },
              { 155, 10, -4 },
              { 93, 10, -4 },
              { 145, 10, -4 },
              { 16, 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 "00003EAB00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 456655, 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 { 20297, 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 {
                  "12524768 44 17837217334630522062",
                  "12932764 1 17894347804191154749",
                  "13380535 21 18265633012752102779",
                  "13380535 76 18337663144790278067",
                  "14325111 11 18410574019516730601",
                  "15775835 57 18186523219589488652",
                  "16945 1 18410575097790729831",
                  "19973954 147 18268152130903107604",
                  "21040471 1 18410575076141807055",
                  "22802520 49 18126872557788017238",
                  "230 275 18272365347812564777",
                  "2334 1 18194401319144611873",
                  "23463225 33 18261665974820218674",
                  "23552423 10 18336266837657599542",
                  "23559900 14 18271255937445545974",
                  "241688 4 17545885927671792442",
                  "2748010 2 18266461086435803325",
                  "369184 2 17823685546301192345",
                  "5084963 1 18059587939278232042",
                  "528886 8 18410296873909070456",
                  "53812653 166 18342456993643143544",
                  "7364860 26 18128814136235104894",
                  "8030462 33 17968656158697410598"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 23522, 10, -2 },
                  { 393, 10, -2 },
                  { 202, 10, -2 },
                  { 87, 10, -2 },
                  { 57, 10, -2 },
                  { 18, 10, -2 },
                  { -1, 10, -2 },
                  { -111, 10, -2 },
                  { 3, 10, -2 },
                  { 31, 10, -2 },
                  { 0, 10, 0 },
                  { -67, 10, -2 },
                  { 5, 10, -2 },
                  { 1, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 490051, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1356, 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 -0.53",
          "10 0.08",
          "11 -0.15",
          "12 -0.15",
          "2 -0.53",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.45",
          "26 0.45",
          "3 0.14",
          "4 -0.14",
          "8 0.08",
          "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 {
          "4",
          "1 1 donor",
          "1 2 donor",
          "4 3 5 6 7 hydrophobe",
          "6 4 8 9 10 11 12 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 7
    }
  }
}