PC-Compound ::= {
  id {
    id cid 6363
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13
    },
    element {
      n,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      2,
      2,
      2,
      3,
      3,
      3,
      4,
      4,
      4
    },
    aid2 {
      2,
      12,
      13,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11
    },
    order {
      single,
      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
      },
      conformers {
        {
          x {
            { -1164, 10, -4 },
            { 19, 10, -4 },
            { 13114, 10, -4 },
            { -11969, 10, -4 },
            { -12, 10, -4 },
            { 14143, 10, -4 },
            { 13627, 10, -4 },
            { 21726, 10, -4 },
            { -21356, 10, -4 },
            { -1144, 10, -3 },
            { -12409, 10, -4 },
            { -1088, 10, -4 },
            { 6993, 10, -4 }
          },
          y {
            { 13888, 10, -4 },
            { 143, 10, -4 },
            { -6051, 10, -4 },
            { -7981, 10, -4 },
            { 332, 10, -4 },
            { -16288, 10, -4 },
            { -6418, 10, -4 },
            { -313, 10, -4 },
            { -3601, 10, -4 },
            { -18242, 10, -4 },
            { -8467, 10, -4 },
            { 13978, 10, -4 },
            { 19261, 10, -4 }
          },
          z {
            { -1236, 10, -4 },
            { 3611, 10, -4 },
            { -1193, 10, -4 },
            { -1181, 10, -4 },
            { 14566, 10, -4 },
            { 2562, 10, -4 },
            { -12133, 10, -4 },
            { 2406, 10, -4 },
            { 239, 10, -3 },
            { 2614, 10, -4 },
            { -12121, 10, -4 },
            { -11431, 10, -4 },
            { 168, 10, -3 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "000018DB00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { -56468, 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 { 15223, 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 {
                "139733 1 8790891778173935434",
                "20096714 4 17183903008921445365",
                "21015797 1 9798534824276916602",
                "5943 1 11932023695004990610"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 7734, 10, -2 },
                { 144, 10, -2 },
                { 124, 10, -2 },
                { 64, 10, -2 },
                { 4, 10, -2 },
                { 44, 10, -2 },
                { 2, 10, -2 },
                { -55, 10, -2 },
                { -9, 10, -2 },
                { -3, 10, -2 },
                { -9, 10, -2 },
                { 0, 10, 0 },
                { -2, 10, -2 },
                { 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 { 125392, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 552, 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
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "4",
        "1 -0.99",
        "12 0.36",
        "13 0.36",
        "2 0.27"
      }
    },
    {
      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 { 0, 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 {
        "3",
        "1 1 cation",
        "1 1 donor",
        "3 2 3 4 hydrophobe"
      }
    }
  },
  count {
    heavy-atom 4,
    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 1
  }
}