PC-Compounds ::= {
  {
    id {
      id cid 316289
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10
      },
      element {
        o,
        n,
        n,
        c,
        c,
        c,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        6
      },
      aid2 {
        5,
        3,
        5,
        10,
        6,
        5,
        6,
        7,
        8,
        9
      },
      order {
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10
        },
        conformers {
          {
            x {
              { 20481, 10, -4 },
              { -857, 10, -4 },
              { -13932, 10, -4 },
              { -153, 10, -4 },
              { 8312, 10, -4 },
              { -1385, 10, -3 },
              { 1402, 10, -4 },
              { 1401, 10, -4 },
              { -22848, 10, -4 },
              { 1312, 10, -4 }
            },
            y {
              { -709, 10, -4 },
              { -10654, 10, -4 },
              { -6758, 10, -4 },
              { 12157, 10, -4 },
              { -195, 10, -4 },
              { 6159, 10, -4 },
              { 18077, 10, -4 },
              { 1808, 10, -3 },
              { 12456, 10, -4 },
              { -20548, 10, -4 }
            },
            z {
              { -3, 10, -4 },
              { 2, 10, -4 },
              { -3, 10, -4 },
              { 0, 10, 0 },
              { 3, 10, -4 },
              { 1, 10, -4 },
              { -9032, 10, -4 },
              { 903, 10, -3 },
              { -1, 10, -4 },
              { -1, 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 "0004D38100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 96999, 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 {
                  "139733 1 9223242844243832352",
                  "16714656 1 18410582764270384588",
                  "20096714 4 18338237055057029664",
                  "21015797 1 9221783796740622697",
                  "21040471 1 18194402178079905889",
                  "29004967 10 17967543379884034993",
                  "5943 1 17765197042447006481"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 10765, 10, -2 },
                  { 192, 10, -2 },
                  { 115, 10, -2 },
                  { 57, 10, -2 },
                  { 53, 10, -2 },
                  { 9, 10, -2 },
                  { 0, 10, 0 },
                  { -5, 10, -2 },
                  { 0, 10, 0 },
                  { -2, 10, -1 },
                  { 0, 10, 0 },
                  { -2, 10, -2 },
                  { 3, 10, -2 },
                  { 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 { 216996, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 649, 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
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "8",
          "1 -0.57",
          "10 0.37",
          "2 -0.37",
          "3 -0.51",
          "4 0.12",
          "5 0.57",
          "6 0.33",
          "9 0.06"
        }
      },
      {
        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 { 4, 10, -1 }
      },
      {
        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 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "5 2 3 4 5 6 rings"
        }
      }
    },
    count {
      heavy-atom 6,
      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 5
    }
  }
}