PC-Compounds ::= {
  {
    id {
      id cid 59140706
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h
      },
      isotope {
        {
          aid 10,
          value 2
        },
        {
          aid 11,
          value 2
        },
        {
          aid 12,
          value 2
        },
        {
          aid 13,
          value 2
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8
      },
      aid2 {
        3,
        14,
        9,
        5,
        6,
        7,
        8,
        9,
        7,
        10,
        8,
        11,
        12,
        13
      },
      order {
        single,
        single,
        triple,
        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 {
              { -32061, 10, -4 },
              { 3534, 10, -3 },
              { -1845, 10, -3 },
              { 9447, 10, -4 },
              { -11476, 10, -4 },
              { -11477, 10, -4 },
              { 2471, 10, -4 },
              { 2471, 10, -4 },
              { 23735, 10, -4 },
              { -16792, 10, -4 },
              { -16856, 10, -4 },
              { 7768, 10, -4 },
              { 7765, 10, -4 },
              { -35213, 10, -4 }
            },
            y {
              { 1, 10, -4 },
              { 0, 10, 0 },
              { -1, 10, -4 },
              { 1, 10, -4 },
              { -12081, 10, -4 },
              { 1208, 10, -3 },
              { -1208, 10, -3 },
              { 12079, 10, -4 },
              { 1, 10, -4 },
              { -21559, 10, -4 },
              { 21521, 10, -4 },
              { -21577, 10, -4 },
              { 21578, 10, -4 },
              { -9201, 10, -4 }
            },
            z {
              { 3, 10, -4 },
              { 2, 10, -4 },
              { -1, 10, -4 },
              { -2, 10, -4 },
              { -1, 10, -4 },
              { -1, 10, -4 },
              { -1, 10, -4 },
              { -1, 10, -4 },
              { 1, 10, -4 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 4, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "03866A6200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.02.08"
                },
                value fval { 165351, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value fval { 15223, 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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                  "11062470 55 15339122342135781067",
                  "14325111 11 18410856516996156164",
                  "15310529 11 16443333261170956424",
                  "16714656 1 18410855460186184110",
                  "16945 1 18410856563987504391",
                  "193761 8 17618222810595556257",
                  "20871998 184 18129667537578359534",
                  "21040471 1 18338797810271515745",
                  "23235685 24 18410851049344487341",
                  "23402655 69 18123450715227584461",
                  "23552423 10 18044092586501253940",
                  "2748010 2 18122623026776799119",
                  "29004967 10 18260556610257682889",
                  "369184 2 18411696586834640362",
                  "5084963 1 18343582945015838096"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.02.08"
                },
                value fvec {
                  { 17437, 10, -2 },
                  { 408, 10, -2 },
                  { 129, 10, -2 },
                  { 6, 10, -1 },
                  { 168, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -31, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 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 "2012.02.08"
                },
                value fval { 365262, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.02.08"
                },
                value fval { 966, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    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 0.15",
          "11 0.15",
          "12 0.15",
          "13 0.15",
          "14 0.45",
          "2 -0.56",
          "3 0.08",
          "4 0.07",
          "5 -0.15",
          "6 -0.15",
          "7 -0.15",
          "8 -0.15",
          "9 0.48"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.02.08"
        },
        value fval { 0, 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 {
          "3",
          "1 1 donor",
          "1 2 acceptor",
          "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 4,
      covalent-unit 1,
      tautomers 2
    }
  }
}