PC-Compound ::= {
  id {
    id cid 57503811
  },
  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,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      15,
      15,
      15,
      16,
      17
    },
    aid2 {
      12,
      13,
      13,
      14,
      14,
      16,
      17,
      18,
      10,
      11,
      13,
      19,
      14,
      15,
      20,
      16,
      17,
      21,
      13,
      14,
      18,
      16,
      22,
      23,
      24,
      18
    },
    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 9,
      above 10,
      top 11,
      bottom 13,
      below 19,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 9,
      top 14,
      bottom 15,
      below 20,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 9,
      top 16,
      bottom 17,
      below 21,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 12,
      above 1,
      top 13,
      bottom 14,
      below 18,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 6,
      top 11,
      bottom 15,
      below 24,
      parity any,
      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 {
            { -30283, 10, -4 },
            { -17605, 10, -4 },
            { -6755, 10, -4 },
            { -22626, 10, -4 },
            { -9718, 10, -4 },
            { 36863, 10, -4 },
            { 19744, 10, -4 },
            { -11359, 10, -4 },
            { 5792, 10, -4 },
            { 3452, 10, -4 },
            { 15966, 10, -4 },
            { -12954, 10, -4 },
            { -7883, 10, -4 },
            { -9941, 10, -4 },
            { 16497, 10, -4 },
            { 25601, 10, -4 },
            { 922, 10, -3 },
            { -4009, 10, -4 },
            { 10114, 10, -4 },
            { 2299, 10, -4 },
            { 21023, 10, -4 },
            { 14914, 10, -4 },
            { 21117, 10, -4 },
            { 31875, 10, -4 }
          },
          y {
            { -71, 10, -2 },
            { 18547, 10, -4 },
            { -6293, 10, -4 },
            { 20834, 10, -4 },
            { 598, 10, -4 },
            { 15355, 10, -4 },
            { -28497, 10, -4 },
            { -29719, 10, -4 },
            { 9205, 10, -4 },
            { 14608, 10, -4 },
            { -2252, 10, -4 },
            { -2777, 10, -4 },
            { 4407, 10, -4 },
            { 7822, 10, -4 },
            { 11417, 10, -4 },
            { 3942, 10, -4 },
            { -14816, 10, -4 },
            { -15284, 10, -4 },
            { 1697, 10, -3 },
            { 25512, 10, -4 },
            { -4701, 10, -4 },
            { 5142, 10, -4 },
            { 20627, 10, -4 },
            { -3364, 10, -4 }
          },
          z {
            { 2065, 10, -4 },
            { 19105, 10, -4 },
            { 28045, 10, -4 },
            { -12221, 10, -4 },
            { -27196, 10, -4 },
            { 4192, 10, -4 },
            { -625, 10, -4 },
            { -7932, 10, -4 },
            { 8568, 10, -4 },
            { -5981, 10, -4 },
            { 6376, 10, -4 },
            { 655, 10, -4 },
            { 13617, 10, -4 },
            { -10706, 10, -4 },
            { -13599, 10, -4 },
            { -3834, 10, -4 },
            { 1073, 10, -4 },
            { -1602, 10, -4 },
            { 15001, 10, -4 },
            { -5541, 10, -4 },
            { 15801, 10, -4 },
            { -22384, 10, -4 },
            { -17345, 10, -4 },
            { -9013, 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 "036D704300000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 751352, 10, -4 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 11021, 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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                "10948715 1 18116135710525713229",
                "12423570 1 12737796268957479169",
                "13024252 1 15141226793561271192",
                "13140716 1 17977387457800747963",
                "13898156 1 16986587542565957736",
                "141345 1 13221458471809876591",
                "144361 1 18041282152907260929",
                "14614273 12 18336542815160476358",
                "14817 1 12505788036938829053",
                "15881359 60 17895765104717515008",
                "16945 1 18262230144296276207",
                "20511035 2 17896895256916228902",
                "22344851 262 18190181380637444059",
                "22344851 341 17677880241339372257",
                "2334 1 18337671914670365446",
                "23419403 2 17608670313623995740",
                "23559900 14 16883016782232253442",
                "2748010 2 18189332368634585630",
                "528886 8 18118674650425204815",
                "5845 1 12532481550635925525",
                "81228 2 17339599237098310994"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 38539, 10, -2 },
                { 371, 10, -2 },
                { 279, 10, -2 },
                { 222, 10, -2 },
                { 193, 10, -2 },
                { 182, 10, -2 },
                { -34, 10, -2 },
                { -12, 10, -1 },
                { 1, 10, -2 },
                { 12, 10, -2 },
                { 35, 10, -2 },
                { -118, 10, -2 },
                { -5, 10, -1 },
                { -1, 10, -1 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 760105, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2202, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.02.08"
          },
          value fval { 6, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            1,
            4,
            3,
            2
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "13",
        "1 -0.29",
        "11 0.14",
        "12 0.43",
        "13 0.58",
        "14 0.58",
        "16 0.29",
        "2 -0.29",
        "3 -0.29",
        "4 -0.29",
        "5 -0.29",
        "6 -0.29",
        "7 -0.14",
        "8 -0.14"
      }
    },
    {
      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 { 8, 10, -1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "2",
        "5 9 10 11 15 16 rings",
        "8 9 10 11 12 13 14 17 18 rings"
      }
    }
  },
  count {
    heavy-atom 18,
    atom-chiral 5,
    atom-chiral-def 0,
    atom-chiral-undef 5,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}