PC-Compound ::= {
  id {
    id cid 9237
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20
    },
    element {
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      2,
      2,
      2,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8
    },
    aid2 {
      3,
      4,
      5,
      6,
      7,
      8,
      6,
      9,
      10,
      7,
      11,
      12,
      8,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      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,
        14,
        15,
        16,
        17,
        18,
        19,
        20
      },
      conformers {
        {
          x {
            { 13019, 10, -4 },
            { -13018, 10, -4 },
            { 7691, 10, -4 },
            { 7695, 10, -4 },
            { 7689, 10, -4 },
            { -7692, 10, -4 },
            { -7689, 10, -4 },
            { -7695, 10, -4 },
            { 11471, 10, -4 },
            { 11469, 10, -4 },
            { 11478, 10, -4 },
            { 11472, 10, -4 },
            { 1147, 10, -3 },
            { 11464, 10, -4 },
            { -11472, 10, -4 },
            { -11471, 10, -4 },
            { -1147, 10, -3 },
            { -11464, 10, -4 },
            { -11478, 10, -4 },
            { -11472, 10, -4 }
          },
          y {
            { -2, 10, -4 },
            { 1, 10, -4 },
            { -13079, 10, -4 },
            { 10366, 10, -4 },
            { 2711, 10, -4 },
            { -13079, 10, -4 },
            { 10365, 10, -4 },
            { 2716, 10, -4 },
            { -21001, 10, -4 },
            { -15382, 10, -4 },
            { 8628, 10, -4 },
            { 20212, 10, -4 },
            { 12371, 10, -4 },
            { -4831, 10, -4 },
            { -15388, 10, -4 },
            { -20998, 10, -4 },
            { 20211, 10, -4 },
            { 8621, 10, -4 },
            { -4822, 10, -4 },
            { 1238, 10, -3 }
          },
          z {
            { 2, 10, -4 },
            { -3, 10, -4 },
            { -4418, 10, -4 },
            { -9114, 10, -4 },
            { 13536, 10, -4 },
            { -4416, 10, -4 },
            { -912, 10, -3 },
            { 13532, 10, -4 },
            { 2163, 10, -4 },
            { -14457, 10, -4 },
            { -19264, 10, -4 },
            { -6088, 10, -4 },
            { 17107, 10, -4 },
            { 20552, 10, -4 },
            { -14453, 10, -4 },
            { 217, 10, -3 },
            { -6101, 10, -4 },
            { -19272, 10, -4 },
            { 20549, 10, -4 },
            { 17097, 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 "0000241500000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 235524, 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 { 15234, 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 {
                "12423570 1 9187597454655140265",
                "13024252 1 10872469449517382308",
                "137420 1 15230263247786650990",
                "21040471 1 12056372348426081432",
                "29004967 10 17467682188241557978",
                "5943 1 9819237485761278697"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 15467, 10, -2 },
                { 141, 10, -2 },
                { 136, 10, -2 },
                { 136, 10, -2 },
                { 0, 10, 0 },
                { 13, 10, -2 },
                { -51, 10, -2 },
                { 0, 10, 0 },
                { 0, 10, 0 },
                { 0, 10, 0 },
                { 51, 10, -2 },
                { 0, 10, 0 },
                { -13, 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 { 316394, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 87, 10, 0 }
            }
          }
        }
      },
      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 "2010.07.16"
          },
          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 {
        "8",
        "1 -0.81",
        "2 -0.81",
        "3 0.27",
        "4 0.27",
        "5 0.27",
        "6 0.27",
        "7 0.27",
        "8 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 { 12, 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 {
        "3",
        "1 1 cation",
        "1 2 cation",
        "8 1 2 3 4 5 6 7 8 rings"
      }
    }
  },
  count {
    heavy-atom 8,
    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
  }
}