PC-Compound ::= {
  id {
    id cid 10329476
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20,
      21
    },
    element {
      o,
      o,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9
    },
    aid2 {
      10,
      11,
      8,
      10,
      20,
      9,
      11,
      21,
      6,
      7,
      8,
      12,
      10,
      11,
      13,
      9,
      14,
      15,
      16,
      17,
      18,
      19
    },
    order {
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 5,
      above 6,
      top 8,
      bottom 7,
      below 12,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 6,
      above 5,
      top 11,
      bottom 10,
      below 13,
      parity counterclockwise,
      type tetrahedral
    }
  },
  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
      },
      conformers {
        {
          x {
            { 14289, 10, -4 },
            { -14201, 10, -4 },
            { 22158, 10, -4 },
            { -21117, 10, -4 },
            { 3021, 10, -4 },
            { 1496, 10, -4 },
            { -5144, 10, -4 },
            { 17973, 10, -4 },
            { -19636, 10, -4 },
            { 13103, 10, -4 },
            { -1194, 10, -3 },
            { -245, 10, -4 },
            { 3441, 10, -4 },
            { -1434, 10, -4 },
            { -4259, 10, -4 },
            { 20515, 10, -4 },
            { 23316, 10, -4 },
            { -2381, 10, -3 },
            { -25694, 10, -4 },
            { 31008, 10, -4 },
            { -30056, 10, -4 }
          },
          y {
            { 193, 10, -2 },
            { 21025, 10, -4 },
            { -2392, 10, -4 },
            { 307, 10, -4 },
            { -12099, 10, -4 },
            { 3183, 10, -4 },
            { -18121, 10, -4 },
            { -14171, 10, -4 },
            { -14077, 10, -4 },
            { 8093, 10, -4 },
            { 8952, 10, -4 },
            { -16697, 10, -4 },
            { 6559, 10, -4 },
            { -14599, 10, -4 },
            { -29045, 10, -4 },
            { -23091, 10, -4 },
            { -14369, 10, -4 },
            { -18191, 10, -4 },
            { -17687, 10, -4 },
            { -1606, 10, -4 },
            { 4198, 10, -4 }
          },
          z {
            { 6524, 10, -4 },
            { -3641, 10, -4 },
            { 2922, 10, -4 },
            { 2972, 10, -4 },
            { -6122, 10, -4 },
            { -6695, 10, -4 },
            { 5311, 10, -4 },
            { -4138, 10, -4 },
            { 3585, 10, -4 },
            { 1802, 10, -4 },
            { -252, 10, -3 },
            { -15532, 10, -4 },
            { -16965, 10, -4 },
            { 1502, 10, -3 },
            { 5277, 10, -4 },
            { 1649, 10, -4 },
            { -13692, 10, -4 },
            { -567, 10, -3 },
            { 11954, 10, -4 },
            { 7831, 10, -4 },
            { 5812, 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 "009D9D8400000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 18926, 10, -3 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 35666, 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 {
                "12423570 1 12218183235553173590",
                "12524768 44 18267027334924211823",
                "16945 1 18411135835635696102",
                "18185500 45 16682596126823336566",
                "21040471 1 18046632200399725711",
                "21922407 69 15502381122857334516",
                "23559900 14 17908710523745463574",
                "241688 4 18335711571537801507",
                "2748010 2 18194124242187915327",
                "5084963 1 18202559575068407267",
                "528862 383 16027316922211251907",
                "54338 74 16685101883895241802",
                "66348 1 18050852422416666611"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 20467, 10, -2 },
                { 266, 10, -2 },
                { 219, 10, -2 },
                { 79, 10, -2 },
                { 4, 10, -2 },
                { 42, 10, -2 },
                { 3, 10, -2 },
                { -14, 10, -2 },
                { -34, 10, -2 },
                { 2, 10, -1 },
                { -1, 10, -1 },
                { -6, 10, -2 },
                { -3, 10, -2 },
                { 5, 10, -1 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 432437, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1144, 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,
            3,
            4,
            2
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "11",
        "1 -0.57",
        "10 0.57",
        "11 0.57",
        "2 -0.57",
        "20 0.37",
        "21 0.37",
        "3 -0.73",
        "4 -0.73",
        "6 0.12",
        "8 0.3",
        "9 0.3"
      }
    },
    {
      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 "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "7",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 3 donor",
        "1 4 donor",
        "1 6 anion",
        "5 3 5 6 8 10 rings",
        "6 4 5 6 7 9 11 rings"
      }
    }
  },
  count {
    heavy-atom 11,
    atom-chiral 2,
    atom-chiral-def 2,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 8
  }
}