PC-Compound ::= {
  id {
    id cid 185698
  },
  atoms {
    aid {
      1,
      2,
      3,
      4,
      5,
      6,
      7,
      8,
      9,
      10,
      11,
      12,
      13,
      14,
      15,
      16,
      17,
      18,
      19,
      20,
      21,
      22,
      23,
      24
    },
    element {
      o,
      o,
      o,
      o,
      o,
      o,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      12,
      12
    },
    aid2 {
      9,
      11,
      7,
      20,
      8,
      21,
      10,
      22,
      11,
      23,
      12,
      24,
      8,
      9,
      13,
      10,
      14,
      12,
      15,
      11,
      16,
      17,
      18,
      19
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 7,
      above 2,
      top 8,
      bottom 9,
      below 13,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 8,
      above 3,
      top 7,
      bottom 10,
      below 14,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 9,
      above 1,
      top 7,
      bottom 12,
      below 15,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 4,
      top 8,
      bottom 11,
      below 16,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 1,
      top 10,
      bottom 5,
      below 17,
      parity counterclockwise,
      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,
        21,
        22,
        23,
        24
      },
      conformers {
        {
          x {
            { -805, 10, -3 },
            { -2357, 10, -4 },
            { 24601, 10, -4 },
            { 18104, 10, -4 },
            { 2788, 10, -4 },
            { -34086, 10, -4 },
            { 497, 10, -4 },
            { 13667, 10, -4 },
            { -10963, 10, -4 },
            { 15975, 10, -4 },
            { 3828, 10, -4 },
            { -24005, 10, -4 },
            { 146, 10, -3 },
            { 13569, 10, -4 },
            { -12702, 10, -4 },
            { 24969, 10, -4 },
            { 5136, 10, -4 },
            { -22996, 10, -4 },
            { -27222, 10, -4 },
            { -9293, 10, -4 },
            { 23988, 10, -4 },
            { 26563, 10, -4 },
            { -1811, 10, -4 },
            { -42271, 10, -4 }
          },
          y {
            { 10754, 10, -4 },
            { -24061, 10, -4 },
            { -14416, 10, -4 },
            { 7174, 10, -4 },
            { 19996, 10, -4 },
            { 2694, 10, -4 },
            { -11927, 10, -4 },
            { -6081, 10, -4 },
            { -2023, 10, -4 },
            { 793, 10, -3 },
            { 16886, 10, -4 },
            { -6925, 10, -4 },
            { -14299, 10, -4 },
            { -5756, 10, -4 },
            { -683, 10, -4 },
            { 12328, 10, -4 },
            { 26278, 10, -4 },
            { -795, 10, -3 },
            { -16471, 10, -4 },
            { -28742, 10, -4 },
            { -16127, 10, -4 },
            { 2603, 10, -4 },
            { 28534, 10, -4 },
            { -585, 10, -4 }
          },
          z {
            { 4113, 10, -4 },
            { -6093, 10, -4 },
            { -575, 10, -4 },
            { 15472, 10, -4 },
            { -14869, 10, -4 },
            { 2108, 10, -4 },
            { 815, 10, -4 },
            { -4324, 10, -4 },
            { -161, 10, -3 },
            { 1365, 10, -4 },
            { -1017, 10, -4 },
            { 4615, 10, -4 },
            { 11484, 10, -4 },
            { -15281, 10, -4 },
            { -12371, 10, -4 },
            { -3102, 10, -4 },
            { 4479, 10, -4 },
            { 15471, 10, -4 },
            { 357, 10, -4 },
            { -115, 10, -3 },
            { 8974, 10, -4 },
            { 16905, 10, -4 },
            { -1555, 10, -3 },
            { 6209, 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 "0002D56200000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 284674, 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 { 60958, 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 {
                "10219947 1 18410578370624348747",
                "12423570 1 12581533371670396388",
                "15219459 52 18264214771337507703",
                "16945 1 18270108157899344976",
                "17990270 104 18188500201741602395",
                "18185500 45 18051409870569800718",
                "20511035 2 18270126840991498687",
                "20653091 64 17536300789017204506",
                "20711978 78 17632004244083621508",
                "21040471 1 18126572455421930059",
                "23235685 24 18339922743879522440",
                "23552423 10 18120098535247582919",
                "241688 4 18192157001110942672",
                "2748010 2 18338513049634313325",
                "5084963 1 18341905107683745259",
                "53812653 11 18131352977413808574"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 21174, 10, -2 },
                { 32, 10, -1 },
                { 207, 10, -2 },
                { 97, 10, -2 },
                { 225, 10, -2 },
                { 29, 10, -2 },
                { 4, 10, -2 },
                { 24, 10, -2 },
                { 67, 10, -2 },
                { -51, 10, -2 },
                { -59, 10, -2 },
                { -34, 10, -2 },
                { -33, 10, -2 },
                { 5, 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 { 422753, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1228, 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,
            2,
            3
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "17",
        "1 -0.56",
        "10 0.28",
        "11 0.56",
        "12 0.28",
        "2 -0.68",
        "20 0.4",
        "21 0.4",
        "22 0.4",
        "23 0.4",
        "24 0.4",
        "3 -0.68",
        "4 -0.68",
        "5 -0.68",
        "6 -0.68",
        "7 0.28",
        "8 0.28",
        "9 0.28"
      }
    },
    {
      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 { 22, 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 {
        "12",
        "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",
        "1 6 acceptor",
        "1 6 donor",
        "6 1 7 8 9 10 11 rings"
      }
    }
  },
  count {
    heavy-atom 12,
    atom-chiral 5,
    atom-chiral-def 5,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}