PC-Compound ::= {
  id {
    id cid 142422
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19
    },
    element {
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      1,
      2,
      2,
      2,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      7
    },
    aid2 {
      2,
      3,
      8,
      9,
      4,
      6,
      10,
      5,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      7,
      19
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      triple,
      single
    }
  },
  stereo {
    tetrahedral {
      center 2,
      above 1,
      top 4,
      bottom 6,
      below 10,
      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
      },
      conformers {
        {
          x {
            { -7296, 10, -4 },
            { 6862, 10, -4 },
            { -16636, 10, -4 },
            { 15321, 10, -4 },
            { -30708, 10, -4 },
            { 13511, 10, -4 },
            { 18946, 10, -4 },
            { -6797, 10, -4 },
            { -11621, 10, -4 },
            { 612, 10, -3 },
            { -12888, 10, -4 },
            { -17041, 10, -4 },
            { 16431, 10, -4 },
            { 25373, 10, -4 },
            { 10743, 10, -4 },
            { -35005, 10, -4 },
            { -37218, 10, -4 },
            { -30703, 10, -4 },
            { 23762, 10, -4 }
          },
          y {
            { -669, 10, -3 },
            { -6116, 10, -4 },
            { 4034, 10, -4 },
            { -17707, 10, -4 },
            { 2694, 10, -4 },
            { 6688, 10, -4 },
            { 17097, 10, -4 },
            { -5575, 10, -4 },
            { -16583, 10, -4 },
            { -7149, 10, -4 },
            { 14058, 10, -4 },
            { 3166, 10, -4 },
            { -17213, 10, -4 },
            { -17543, 10, -4 },
            { -27336, 10, -4 },
            { -7068, 10, -4 },
            { 10424, 10, -4 },
            { 3804, 10, -4 },
            { 26331, 10, -4 }
          },
          z {
            { -2254, 10, -4 },
            { 375, 10, -3 },
            { 346, 10, -3 },
            { -1556, 10, -4 },
            { -2157, 10, -4 },
            { 631, 10, -4 },
            { -1876, 10, -4 },
            { -13168, 10, -4 },
            { -278, 10, -4 },
            { 1465, 10, -3 },
            { 1124, 10, -4 },
            { 1438, 10, -3 },
            { -1245, 10, -3 },
            { 2807, 10, -4 },
            { 952, 10, -4 },
            { 306, 10, -4 },
            { 2045, 10, -4 },
            { -13047, 10, -4 },
            { -4101, 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 "00022C5600000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 7739, 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 { 20343, 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 {
                "12932741 1 17822301158441439859",
                "12932764 1 17530963528286101059",
                "14390081 3 18339642342929569833",
                "19973954 147 18336546002306109637",
                "20096714 4 18338517546549487616",
                "21040471 1 18122625213179020288",
                "23552423 10 18412821361555380279",
                "23552449 1 16754936287055060908",
                "23552449 11 18115578258240979803",
                "29004967 10 18192997023768434330",
                "5084963 1 18129657491997571875"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 14406, 10, -2 },
                { 361, 10, -2 },
                { 17, 10, -1 },
                { 68, 10, -2 },
                { 297, 10, -2 },
                { 1, 10, -1 },
                { 1, 10, -2 },
                { -89, 10, -2 },
                { -28, 10, -2 },
                { -148, 10, -2 },
                { -13, 10, -2 },
                { 2, 10, -2 },
                { 1, 10, -2 },
                { -6, 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 { 255634, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 946, 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 "2012.02.08"
          },
          value ivec {
            1,
            4,
            10,
            8,
            9,
            3,
            2,
            6,
            5,
            7
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "4",
        "19 0.18",
        "2 0.2",
        "6 -0.2",
        "7 -0.18"
      }
    },
    {
      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 { 2, 10, 0 }
    },
    {
      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 {
        "4",
        "1 4 hydrophobe",
        "1 5 hydrophobe",
        "1 7 hydrophobe",
        "4 1 2 3 6 hydrophobe"
      }
    }
  },
  count {
    heavy-atom 7,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}