PC-Compound ::= {
  id {
    id cid 12313421
  },
  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
    },
    element {
      cl,
      cl,
      cl,
      cl,
      cl,
      cl,
      cl,
      cl,
      cl,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      13,
      13,
      15,
      15,
      16,
      16,
      17,
      18
    },
    aid2 {
      12,
      13,
      14,
      14,
      15,
      16,
      17,
      18,
      19,
      11,
      12,
      15,
      20,
      13,
      16,
      21,
      14,
      18,
      14,
      19,
      17,
      22,
      17,
      23,
      24,
      19
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double
    }
  },
  stereo {
    tetrahedral {
      center 10,
      above 11,
      top 15,
      bottom 12,
      below 20,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 10,
      top 13,
      bottom 16,
      below 21,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 12,
      above 1,
      top 10,
      bottom 14,
      below 18,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 13,
      above 2,
      top 14,
      bottom 11,
      below 19,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 15,
      above 5,
      top 17,
      bottom 10,
      below 22,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 6,
      top 11,
      bottom 17,
      below 23,
      parity clockwise,
      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,
        22,
        23,
        24
      },
      conformers {
        {
          x {
            { 14677, 10, -4 },
            { 1468, 10, -3 },
            { 19264, 10, -4 },
            { 35405, 10, -4 },
            { -24077, 10, -4 },
            { -24074, 10, -4 },
            { -40552, 10, -4 },
            { 9659, 10, -4 },
            { 9664, 10, -4 },
            { -4615, 10, -4 },
            { -4614, 10, -4 },
            { 9344, 10, -4 },
            { 9346, 10, -4 },
            { 18349, 10, -4 },
            { -17386, 10, -4 },
            { -17384, 10, -4 },
            { -26716, 10, -4 },
            { 9515, 10, -4 },
            { 9516, 10, -4 },
            { -5168, 10, -4 },
            { -5168, 10, -4 },
            { -15659, 10, -4 },
            { -15657, 10, -4 },
            { -30661, 10, -4 }
          },
          y {
            { 27655, 10, -4 },
            { -27652, 10, -4 },
            { 2, 10, -4 },
            { 2, 10, -4 },
            { 27177, 10, -4 },
            { -27178, 10, -4 },
            { -1, 10, -4 },
            { 17105, 10, -4 },
            { -17107, 10, -4 },
            { 7866, 10, -4 },
            { -7866, 10, -4 },
            { 11272, 10, -4 },
            { -11271, 10, -4 },
            { 1, 10, -4 },
            { 11941, 10, -4 },
            { -11942, 10, -4 },
            { -1, 10, -4 },
            { 6694, 10, -4 },
            { -6696, 10, -4 },
            { 1127, 10, -3 },
            { -1127, 10, -3 },
            { 13428, 10, -4 },
            { -13429, 10, -4 },
            { -2, 10, -4 }
          },
          z {
            { -5073, 10, -4 },
            { -5077, 10, -4 },
            { -26036, 10, -4 },
            { -2221, 10, -4 },
            { -6858, 10, -4 },
            { -6858, 10, -4 },
            { 8133, 10, -4 },
            { 25844, 10, -4 },
            { 25841, 10, -4 },
            { -813, 10, -3 },
            { -813, 10, -3 },
            { -198, 10, -3 },
            { -1981, 10, -4 },
            { -8122, 10, -4 },
            { -66, 10, -3 },
            { -66, 10, -3 },
            { -2994, 10, -4 },
            { 12481, 10, -4 },
            { 12481, 10, -4 },
            { -18565, 10, -4 },
            { -18565, 10, -4 },
            { 10032, 10, -4 },
            { 10032, 10, -4 },
            { -13234, 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 "00BBE34D00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 853443, 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 { 10264, 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 {
                "10863032 1 18044942272623924740",
                "10948715 1 18114468859783117548",
                "11680611 10 18191843782310749363",
                "12423570 1 10101115309309427236",
                "12491281 212 17831590034246281996",
                "12716301 132 18125986196802494865",
                "13132413 78 18341608175288541396",
                "13140716 1 18267028443210065721",
                "13538477 17 18187917404902633223",
                "14787075 74 16454317695970942683",
                "14817 1 8574427561101501022",
                "16945 1 18338814363075442391",
                "20511035 2 18058140921746466005",
                "20600515 1 17840580393092738248",
                "20691752 17 17896878974552966813",
                "21501502 16 18126009501041731389",
                "22344851 341 18271537497345688446",
                "2334 1 17978513366566479061",
                "23419403 2 16332124016989918914",
                "23526113 38 17704073971256552230",
                "2748010 2 18122621644029425709"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 40784, 10, -2 },
                { 445, 10, -2 },
                { 299, 10, -2 },
                { 213, 10, -2 },
                { 301, 10, -2 },
                { 0, 10, 0 },
                { -103, 10, -2 },
                { 0, 10, 0 },
                { 47, 10, -2 },
                { 54, 10, -2 },
                { 19, 10, -2 },
                { -136, 10, -2 },
                { 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 "2012.01.18"
              },
              value fval { 805081, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 2413, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 6, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2010.07.16"
          },
          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 {
        "15",
        "1 -0.29",
        "12 0.43",
        "13 0.43",
        "14 0.58",
        "15 0.29",
        "16 0.29",
        "17 0.29",
        "2 -0.29",
        "3 -0.29",
        "4 -0.29",
        "5 -0.29",
        "6 -0.29",
        "7 -0.29",
        "8 -0.14",
        "9 -0.14"
      }
    },
    {
      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 { 8, 10, -1 }
    },
    {
      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 {
        "2",
        "5 10 11 15 16 17 rings",
        "7 10 11 12 13 14 18 19 rings"
      }
    }
  },
  count {
    heavy-atom 19,
    atom-chiral 6,
    atom-chiral-def 6,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}