PC-Compound ::= {
  id {
    id cid 229
  },
  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,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      10,
      10
    },
    aid2 {
      9,
      10,
      6,
      17,
      7,
      18,
      8,
      19,
      9,
      20,
      7,
      8,
      11,
      9,
      12,
      10,
      13,
      14,
      15,
      16
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 6,
      above 2,
      top 7,
      bottom 8,
      below 11,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 7,
      above 3,
      top 6,
      bottom 9,
      below 12,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 8,
      above 4,
      top 6,
      bottom 10,
      below 13,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 1,
      top 5,
      bottom 7,
      below 14,
      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,
        20
      },
      conformers {
        {
          x {
            { 6893, 10, -4 },
            { -13493, 10, -4 },
            { 13743, 10, -4 },
            { -27476, 10, -4 },
            { 27377, 10, -4 },
            { -749, 10, -3 },
            { 7365, 10, -4 },
            { -14394, 10, -4 },
            { 13997, 10, -4 },
            { -652, 10, -3 },
            { -8829, 10, -4 },
            { 8713, 10, -4 },
            { -1536, 10, -3 },
            { 14539, 10, -4 },
            { -11136, 10, -4 },
            { -6607, 10, -4 },
            { -22726, 10, -4 },
            { 9249, 10, -4 },
            { -3266, 10, -3 },
            { 32536, 10, -4 }
          },
          y {
            { -16398, 10, -4 },
            { 19232, 10, -4 },
            { 18844, 10, -4 },
            { -5518, 10, -4 },
            { -5191, 10, -4 },
            { 8107, 10, -4 },
            { 7871, 10, -4 },
            { -4795, 10, -4 },
            { -5198, 10, -4 },
            { -16953, 10, -4 },
            { 9801, 10, -4 },
            { 9358, 10, -4 },
            { -4957, 10, -4 },
            { -5843, 10, -4 },
            { -26102, 10, -4 },
            { -1787, 10, -3 },
            { 19813, 10, -4 },
            { 26969, 10, -4 },
            { 1832, 10, -4 },
            { -11134, 10, -4 }
          },
          z {
            { 2646, 10, -4 },
            { 484, 10, -3 },
            { -4755, 10, -4 },
            { -2961, 10, -4 },
            { 2356, 10, -4 },
            { -181, 10, -3 },
            { 178, 10, -3 },
            { 2592, 10, -4 },
            { -2602, 10, -4 },
            { -2087, 10, -4 },
            { -12567, 10, -4 },
            { 12568, 10, -4 },
            { 13519, 10, -4 },
            { -13544, 10, -4 },
            { 179, 10, -3 },
            { -13022, 10, -4 },
            { 186, 10, -3 },
            { -186, 10, -3 },
            { 721, 10, -4 },
            { -3354, 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 "000000E500000004"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 211665, 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 { 50804, 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 {
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                "16945 1 18410863161004789870",
                "18185500 45 18265334997407877338",
                "21040471 1 18411984662891248298",
                "23552423 10 18117274980860699606",
                "241688 4 17977103461673076674",
                "2748010 2 18051415067432990111",
                "5084963 1 18202566176412055226",
                "66348 1 18266737969960423759"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 17645, 10, -2 },
                { 282, 10, -2 },
                { 198, 10, -2 },
                { 65, 10, -2 },
                { 6, 10, -2 },
                { 4, 10, -1 },
                { -1, 10, -2 },
                { -3, 10, -1 },
                { -4, 10, -2 },
                { -2, 10, -2 },
                { 2, 10, -2 },
                { -1, 10, -2 },
                { 3, 10, -2 },
                { -26, 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 { 350132, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1028, 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 {
            4,
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            3,
            1,
            6,
            22,
            28,
            27,
            12,
            24,
            14,
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          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
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        "10 0.28",
        "17 0.4",
        "18 0.4",
        "19 0.4",
        "2 -0.68",
        "20 0.4",
        "3 -0.68",
        "4 -0.68",
        "5 -0.68",
        "6 0.28",
        "7 0.28",
        "8 0.28",
        "9 0.56"
      }
    },
    {
      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 "2012.02.08"
      },
      value slist {
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        "1 1 acceptor",
        "1 2 acceptor",
        "1 2 donor",
        "1 3 acceptor",
        "1 3 donor",
        "1 4 acceptor",
        "1 4 donor",
        "1 5 acceptor",
        "1 5 donor",
        "6 1 6 7 8 9 10 rings"
      }
    }
  },
  count {
    heavy-atom 10,
    atom-chiral 4,
    atom-chiral-def 0,
    atom-chiral-undef 4,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}