PC-Compound ::= {
  id {
    id cid 223451
  },
  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,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      5,
      5,
      5,
      5,
      6,
      6,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      12
    },
    aid2 {
      3,
      7,
      4,
      7,
      4,
      20,
      6,
      7,
      13,
      14,
      8,
      9,
      10,
      15,
      11,
      16,
      12,
      17,
      12,
      18,
      19
    },
    order {
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      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 {
            { 21453, 10, -4 },
            { 21851, 10, -4 },
            { 31335, 10, -4 },
            { 31956, 10, -4 },
            { 407, 10, -3 },
            { -8956, 10, -4 },
            { 16183, 10, -4 },
            { -14907, 10, -4 },
            { -15192, 10, -4 },
            { -27091, 10, -4 },
            { -27377, 10, -4 },
            { -33326, 10, -4 },
            { 4501, 10, -4 },
            { 4757, 10, -4 },
            { -10148, 10, -4 },
            { -10659, 10, -4 },
            { -31722, 10, -4 },
            { -32232, 10, -4 },
            { -42812, 10, -4 },
            { 37959, 10, -4 }
          },
          y {
            { -11626, 10, -4 },
            { 11006, 10, -4 },
            { -6132, 10, -4 },
            { 7255, 10, -4 },
            { -653, 10, -4 },
            { -261, 10, -4 },
            { -491, 10, -4 },
            { 11995, 10, -4 },
            { -12151, 10, -4 },
            { 12364, 10, -4 },
            { -11781, 10, -4 },
            { 476, 10, -4 },
            { -9535, 10, -4 },
            { 7878, 10, -4 },
            { 21331, 10, -4 },
            { -21767, 10, -4 },
            { 21907, 10, -4 },
            { -21036, 10, -4 },
            { 762, 10, -4 },
            { -11776, 10, -4 }
          },
          z {
            { 102, 10, -4 },
            { -535, 10, -4 },
            { 7304, 10, -4 },
            { 7212, 10, -4 },
            { -13423, 10, -4 },
            { -6171, 10, -4 },
            { -4317, 10, -4 },
            { -3179, 10, -4 },
            { -2382, 10, -4 },
            { 3601, 10, -4 },
            { 4398, 10, -4 },
            { 7389, 10, -4 },
            { -1987, 10, -3 },
            { -20306, 10, -4 },
            { -6061, 10, -4 },
            { -4642, 10, -4 },
            { 5935, 10, -4 },
            { 7352, 10, -4 },
            { 1267, 10, -3 },
            { 12517, 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 "000368DB00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 242736, 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 {
                "10857977 72 18342188790510970877",
                "11031198 65 15267071336667310661",
                "11127187 94 11386367041254905665",
                "12251169 10 18410575097558608292",
                "12382932 28 18411702084171259217",
                "12696612 119 18411421751756439932",
                "12932764 1 18410859853916674630",
                "13296908 3 14996279240670301046",
                "14144814 61 18409450284273138841",
                "15775835 57 13326581739164761763",
                "16945 1 18337965544847414727",
                "17804303 29 18192722145835188014",
                "18186145 218 12823300086964842057",
                "20279233 1 12757433907290624061",
                "20361792 2 15719393940471197247",
                "20528008 55 18412539925269947709",
                "20645464 45 18059862735765439935",
                "20653085 51 11671789286084049335",
                "20871998 184 18129669724254783415",
                "20871999 31 9799109826584148289",
                "22445834 79 18113616746655901579",
                "23402539 116 18342729724941983695",
                "369184 2 18411418410487745623"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 22703, 10, -2 },
                { 564, 10, -2 },
                { 136, 10, -2 },
                { 96, 10, -2 },
                { 161, 10, -2 },
                { 1, 10, -2 },
                { -14, 10, -2 },
                { 13, 10, -2 },
                { 212, 10, -2 },
                { -44, 10, -2 },
                { 8, 10, -2 },
                { 12, 10, -2 },
                { -1, 10, -2 },
                { 4, 10, -2 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 485677, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1246, 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,
            2
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "18",
        "1 -0.71",
        "10 -0.15",
        "11 -0.15",
        "12 -0.15",
        "15 0.15",
        "16 0.15",
        "17 0.15",
        "18 0.15",
        "19 0.15",
        "2 -0.23",
        "20 0.27",
        "3 0.57",
        "4 -0.42",
        "5 0.32",
        "6 -0.14",
        "7 0.34",
        "8 -0.15",
        "9 -0.15"
      }
    },
    {
      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 "2012.05.21"
      },
      value slist {
        "3",
        "3 1 2 7 cation",
        "5 1 2 3 4 7 rings",
        "6 6 8 9 10 11 12 rings"
      }
    }
  },
  count {
    heavy-atom 12,
    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 2
  }
}