PC-Compound ::= {
  id {
    id cid 92283
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20
    },
    element {
      o,
      o,
      o,
      o,
      o,
      o,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      12
    },
    aid2 {
      7,
      11,
      8,
      17,
      9,
      19,
      10,
      20,
      11,
      12,
      8,
      10,
      13,
      9,
      14,
      11,
      15,
      12,
      16,
      18
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 7,
      above 1,
      top 8,
      bottom 10,
      below 13,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 8,
      above 2,
      top 7,
      bottom 9,
      below 14,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 3,
      top 8,
      bottom 11,
      below 15,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 4,
      top 12,
      bottom 7,
      below 16,
      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
      },
      conformers {
        {
          x {
            { -5217, 10, -4 },
            { -433, 10, -3 },
            { -28691, 10, -4 },
            { 22358, 10, -4 },
            { -28003, 10, -4 },
            { 37781, 10, -4 },
            { 3722, 10, -4 },
            { -4409, 10, -4 },
            { -18204, 10, -4 },
            { 16467, 10, -4 },
            { -18189, 10, -4 },
            { 26714, 10, -4 },
            { 5924, 10, -4 },
            { -847, 10, -4 },
            { -19107, 10, -4 },
            { 14491, 10, -4 },
            { -7426, 10, -4 },
            { 2373, 10, -3 },
            { -27231, 10, -4 },
            { 29818, 10, -4 }
          },
          y {
            { -12703, 10, -4 },
            { 14769, 10, -4 },
            { 13615, 10, -4 },
            { -15657, 10, -4 },
            { -14947, 10, -4 },
            { 4695, 10, -4 },
            { -2175, 10, -4 },
            { 10555, 10, -4 },
            { 5717, 10, -4 },
            { -2898, 10, -4 },
            { -8347, 10, -4 },
            { 7375, 10, -4 },
            { -3997, 10, -4 },
            { 18881, 10, -4 },
            { 4998, 10, -4 },
            { -1799, 10, -4 },
            { 7416, 10, -4 },
            { 17898, 10, -4 },
            { 15005, 10, -4 },
            { -16398, 10, -4 }
          },
          z {
            { 52, 10, -4 },
            { 11247, 10, -4 },
            { -1409, 10, -4 },
            { 2284, 10, -4 },
            { 2101, 10, -4 },
            { -466, 10, -3 },
            { -408, 10, -3 },
            { -235, 10, -3 },
            { -6324, 10, -4 },
            { 4138, 10, -4 },
            { -905, 10, -4 },
            { -94, 10, -4 },
            { -14683, 10, -4 },
            { -8475, 10, -4 },
            { -17223, 10, -4 },
            { 14847, 10, -4 },
            { 16801, 10, -4 },
            { 137, 10, -3 },
            { 8102, 10, -4 },
            { 8481, 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 "0001687B00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 155406, 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 { 45695, 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 {
                "10857977 72 18339912835310589634",
                "12423570 1 11077472314642800385",
                "12897270 3 18410571803719625452",
                "12932764 1 17703218607108046526",
                "13024252 1 13767924624327791029",
                "13380535 21 18336835199311959798",
                "14128692 85 18191871334219679909",
                "14325111 11 18408039602533799588",
                "15775835 57 18259989240973012892",
                "16945 1 18265325290823960431",
                "20871998 184 18342741861913426887",
                "21501502 16 18336822009340962102",
                "23552423 10 18188204304154234138",
                "2748010 2 18410853239667240111",
                "3248919 1 18336529548017087502",
                "3312278 4 18411983563500978904",
                "369184 2 16009023977834804172",
                "5084963 1 17983283833849733656"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 21174, 10, -2 },
                { 469, 10, -2 },
                { 157, 10, -2 },
                { 75, 10, -2 },
                { 225, 10, -2 },
                { 17, 10, -2 },
                { -6, 10, -2 },
                { -11, 10, -2 },
                { 41, 10, -2 },
                { -58, 10, -2 },
                { -18, 10, -2 },
                { -1, 10, -2 },
                { -16, 10, -2 },
                { -2, 10, -2 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 43412, 10, -2 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1222, 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 "2010.05.05"
          },
          value ivec {
            1,
            3,
            4,
            2,
            5,
            6
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "16",
        "1 -0.43",
        "10 0.34",
        "11 0.66",
        "12 0.45",
        "17 0.4",
        "18 0.06",
        "19 0.4",
        "2 -0.68",
        "20 0.4",
        "3 -0.68",
        "4 -0.68",
        "5 -0.57",
        "6 -0.57",
        "7 0.28",
        "8 0.28",
        "9 0.34"
      }
    },
    {
      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 { 28, 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 {
        "9",
        "1 2 acceptor",
        "1 2 donor",
        "1 3 acceptor",
        "1 3 donor",
        "1 4 acceptor",
        "1 4 donor",
        "1 5 acceptor",
        "1 6 acceptor",
        "5 1 7 8 9 11 rings"
      }
    }
  },
  count {
    heavy-atom 12,
    atom-chiral 4,
    atom-chiral-def 4,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 23
  }
}