PC-Compound ::= {
  id {
    id cid 250719
  },
  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,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      8,
      8,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12
    },
    aid2 {
      7,
      9,
      6,
      7,
      10,
      7,
      9,
      11,
      6,
      12,
      17,
      8,
      9,
      13,
      14,
      15,
      16,
      18,
      19,
      20,
      21,
      22,
      23
    },
    order {
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      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 {
            { 16759, 10, -4 },
            { 13159, 10, -4 },
            { -4237, 10, -4 },
            { 15579, 10, -4 },
            { -25927, 10, -4 },
            { -12176, 10, -4 },
            { 9835, 10, -4 },
            { -623, 10, -3 },
            { 8399, 10, -4 },
            { -10895, 10, -4 },
            { 30135, 10, -4 },
            { -34402, 10, -4 },
            { -11801, 10, -4 },
            { -3743, 10, -4 },
            { -17873, 10, -4 },
            { -16232, 10, -4 },
            { -30088, 10, -4 },
            { 33798, 10, -4 },
            { 33394, 10, -4 },
            { 34395, 10, -4 },
            { -31407, 10, -4 },
            { -34543, 10, -4 },
            { -4469, 10, -3 }
          },
          y {
            { 21006, 10, -4 },
            { -25377, 10, -4 },
            { 1112, 10, -3 },
            { -2124, 10, -4 },
            { 116, 10, -4 },
            { -381, 10, -4 },
            { 10793, 10, -4 },
            { -1243, 10, -3 },
            { -14043, 10, -4 },
            { 2417, 10, -3 },
            { -285, 10, -3 },
            { -10001, 10, -4 },
            { -2172, 10, -3 },
            { 32374, 10, -4 },
            { 24681, 10, -4 },
            { 25501, 10, -4 },
            { 9215, 10, -4 },
            { -13136, 10, -4 },
            { 1807, 10, -4 },
            { 2827, 10, -4 },
            { -1268, 10, -3 },
            { -18997, 10, -4 },
            { -6284, 10, -4 }
          },
          z {
            { 1009, 10, -4 },
            { -362, 10, -4 },
            { -454, 10, -4 },
            { 205, 10, -4 },
            { -1972, 10, -4 },
            { -1216, 10, -4 },
            { 296, 10, -4 },
            { -1203, 10, -4 },
            { -424, 10, -4 },
            { -435, 10, -4 },
            { 96, 10, -3 },
            { 3597, 10, -4 },
            { -1886, 10, -4 },
            { 601, 10, -4 },
            { 7985, 10, -4 },
            { -99, 10, -2 },
            { -3599, 10, -4 },
            { 573, 10, -4 },
            { 10316, 10, -4 },
            { -7374, 10, -4 },
            { 13787, 10, -4 },
            { -2641, 10, -4 },
            { 4095, 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 "0003D35F00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 310632, 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 { 25371, 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 {
                "10219947 1 18337956821710827067",
                "11206711 2 18337392638738068212",
                "12423570 1 11929847460883198332",
                "13380535 21 18052549767812049220",
                "14251717 144 18267859674254281375",
                "161256 15 18412830174437634749",
                "16945 1 18411413999160823638",
                "193761 8 18194683652987836916",
                "20201158 50 18334574642323916539",
                "20645477 70 18340763836601043207",
                "20871998 22 18269847436215398495",
                "21040471 1 17906451378608383844",
                "21501502 16 18122343480208788275",
                "2334 1 17978789339442390774",
                "23552423 10 18045508503953693022",
                "241688 4 17977947873792049410",
                "2748010 2 18122344841755710158",
                "5084963 1 18131070441542862576",
                "528886 8 18267861864133350578",
                "66348 1 18339357448815766420"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 22027, 10, -2 },
                { 394, 10, -2 },
                { 248, 10, -2 },
                { 6, 10, -1 },
                { 153, 10, -2 },
                { 56, 10, -2 },
                { -1, 10, -2 },
                { -99, 10, -2 },
                { -36, 10, -2 },
                { -4, 10, -1 },
                { 1, 10, -2 },
                { 6, 10, -2 },
                { -1, 10, -2 },
                { 14, 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 { 447672, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1287, 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 "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "14",
        "1 -0.57",
        "10 0.3",
        "11 0.3",
        "12 0.37",
        "13 0.15",
        "17 0.4",
        "2 -0.57",
        "3 -0.47",
        "4 -0.42",
        "5 -0.87",
        "6 0.21",
        "7 0.69",
        "8 -0.14",
        "9 0.62"
      }
    },
    {
      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 {
        "5",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 5 cation",
        "1 5 donor",
        "6 3 4 6 7 8 9 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 2
  }
}