PC-Compound ::= {
  id {
    id cid 7758
  },
  atoms {
    aid {
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      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20
    },
    element {
      o,
      o,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
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      1,
      1,
      2,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      8,
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      8
    },
    aid2 {
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      7,
      4,
      5,
      9,
      6,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      8,
      18,
      19,
      20
    },
    order {
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 3,
      above 1,
      top 4,
      bottom 5,
      below 9,
      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 {
            { -1663, 10, -4 },
            { -18527, 10, -4 },
            { 7632, 10, -4 },
            { 2166, 10, -3 },
            { 3463, 10, -4 },
            { 25914, 10, -4 },
            { -1467, 10, -3 },
            { -23809, 10, -4 },
            { 7599, 10, -4 },
            { 21935, 10, -4 },
            { 28923, 10, -4 },
            { 208, 10, -3 },
            { -5979, 10, -4 },
            { 11031, 10, -4 },
            { 19377, 10, -4 },
            { 25712, 10, -4 },
            { 36119, 10, -4 },
            { -22112, 10, -4 },
            { -22107, 10, -4 },
            { -342, 10, -2 }
          },
          y {
            { -4878, 10, -4 },
            { 3994, 10, -4 },
            { 5292, 10, -4 },
            { 1071, 10, -4 },
            { 18357, 10, -4 },
            { -12184, 10, -4 },
            { -2514, 10, -4 },
            { -9138, 10, -4 },
            { 6468, 10, -4 },
            { -38, 10, -4 },
            { 8821, 10, -4 },
            { 1702, 10, -3 },
            { 22218, 10, -4 },
            { 26111, 10, -4 },
            { -20368, 10, -4 },
            { -11647, 10, -4 },
            { -14667, 10, -4 },
            { -19934, 10, -4 },
            { -501, 10, -3 },
            { -7231, 10, -4 }
          },
          z {
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            { 11146, 10, -4 },
            { 1714, 10, -4 },
            { -2708, 10, -4 },
            { -4905, 10, -4 },
            { 347, 10, -3 },
            { 1528, 10, -4 },
            { -8331, 10, -4 },
            { 12626, 10, -4 },
            { -13618, 10, -4 },
            { 0, 10, 0 },
            { -15693, 10, -4 },
            { -95, 10, -3 },
            { -3327, 10, -4 },
            { 296, 10, -4 },
            { 14402, 10, -4 },
            { 385, 10, -4 },
            { -8285, 10, -4 },
            { -18307, 10, -4 },
            { -5495, 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 "00001E4E00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 94545, 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 { 10148, 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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                "12932741 1 16878503565460008147",
                "18185500 45 18341896354350433390",
                "20653091 64 18268153234846580032",
                "20711985 344 17388803202885574308",
                "21040471 1 17129893563383155201",
                "23552423 10 18195526128192759695",
                "23552449 11 18130496548033928480",
                "24536 1 18191871347225978993",
                "29004967 10 18040442113455320920"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
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                { 87, 10, -2 },
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                { 5, 10, -1 },
                { 7, 10, -2 },
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                { -39, 10, -2 },
                { 2, 10, -2 },
                { -43, 10, -2 }
              }
            },
            {
              urn {
                label "Shape",
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                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 27795, 10, -2 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 985, 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 "2012.02.08"
          },
          value ivec {
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            2,
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            10,
            9,
            5,
            4,
            12,
            6,
            3,
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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 {
        "5",
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        "2 -0.57",
        "3 0.28",
        "7 0.66",
        "8 0.06"
      }
    },
    {
      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 { 3, 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 {
        "2",
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        "1 6 hydrophobe"
      }
    }
  },
  count {
    heavy-atom 8,
    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
  }
}