PC-Compound ::= {
  id {
    id cid 439378
  },
  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,
      25,
      26
    },
    element {
      o,
      o,
      o,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      11,
      11,
      11,
      12,
      12,
      12
    },
    aid2 {
      9,
      10,
      26,
      10,
      9,
      11,
      18,
      7,
      19,
      20,
      7,
      8,
      13,
      14,
      10,
      15,
      9,
      16,
      17,
      12,
      21,
      22,
      23,
      24,
      25
    },
    order {
      double,
      single,
      single,
      double,
      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 5,
      top 6,
      bottom 10,
      below 15,
      parity clockwise,
      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,
        25,
        26
      },
      conformers {
        {
          x {
            { -19675, 10, -4 },
            { 2538, 10, -3 },
            { 32894, 10, -4 },
            { -25201, 10, -4 },
            { 30743, 10, -4 },
            { 765, 10, -3 },
            { 22005, 10, -4 },
            { -2156, 10, -4 },
            { -16468, 10, -4 },
            { 27446, 10, -4 },
            { -39395, 10, -4 },
            { -43223, 10, -4 },
            { 7301, 10, -4 },
            { 4288, 10, -4 },
            { 22638, 10, -4 },
            { -1834, 10, -4 },
            { 483, 10, -4 },
            { -21585, 10, -4 },
            { 27551, 10, -4 },
            { 29947, 10, -4 },
            { -41984, 10, -4 },
            { -44571, 10, -4 },
            { -41464, 10, -4 },
            { -38813, 10, -4 },
            { -54067, 10, -4 },
            { 28796, 10, -4 }
          },
          y {
            { -12196, 10, -4 },
            { 1811, 10, -3 },
            { 5191, 10, -4 },
            { 9348, 10, -4 },
            { -16915, 10, -4 },
            { -8902, 10, -4 },
            { -547, 10, -3 },
            { 2576, 10, -4 },
            { -1177, 10, -4 },
            { 6161, 10, -4 },
            { 8453, 10, -4 },
            { -5178, 10, -4 },
            { -11553, 10, -4 },
            { -17779, 10, -4 },
            { -3053, 10, -4 },
            { 555, 10, -3 },
            { 11288, 10, -4 },
            { 18119, 10, -4 },
            { -24958, 10, -4 },
            { -19654, 10, -4 },
            { 16338, 10, -4 },
            { 10529, 10, -4 },
            { -13272, 10, -4 },
            { -7321, 10, -4 },
            { -5198, 10, -4 },
            { 25595, 10, -4 }
          },
          z {
            { 3554, 10, -4 },
            { -3931, 10, -4 },
            { 13121, 10, -4 },
            { -3144, 10, -4 },
            { -3202, 10, -4 },
            { -177, 10, -3 },
            { -5902, 10, -4 },
            { -4267, 10, -4 },
            { -816, 10, -4 },
            { 2196, 10, -4 },
            { -611, 10, -4 },
            { 4773, 10, -4 },
            { 8888, 10, -4 },
            { -7293, 10, -4 },
            { -16565, 10, -4 },
            { -14815, 10, -4 },
            { 1832, 10, -4 },
            { -6776, 10, -4 },
            { -8595, 10, -4 },
            { 6589, 10, -4 },
            { 6521, 10, -4 },
            { -10026, 10, -4 },
            { -2389, 10, -4 },
            { 14563, 10, -4 },
            { 6475, 10, -4 },
            { 1411, 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 "0006B45200000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 172395, 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 { 3558, 10, -2 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value slist {
                "10608611 8 18409166593415388269",
                "12162725 195 18131073684311911657",
                "12251169 10 18187076282607069016",
                "12932764 1 17704070728513857151",
                "13296908 3 18409172099558037503",
                "14325111 11 18410295800546963751",
                "15775835 57 17346309431929344276",
                "18186145 218 18341055103717611813",
                "190213 19 18408603647888556069",
                "20528008 55 18411418414867199855",
                "20645477 70 18201999876579647111",
                "3248919 1 18335693979161749014",
                "449060 50 18410576222908800085",
                "449060 62 18272939344585460020",
                "522135 26 9511466623520962805",
                "69090 78 18413103970588125439"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 21938, 10, -2 },
                { 779, 10, -2 },
                { 142, 10, -2 },
                { 8, 10, -1 },
                { 452, 10, -2 },
                { 3, 10, -2 },
                { -13, 10, -2 },
                { 57, 10, -2 },
                { -117, 10, -2 },
                { -81, 10, -2 },
                { 1, 10, -1 },
                { -38, 10, -2 },
                { 5, 10, -2 },
                { 5, 10, -1 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 416754, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1346, 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 {
            1,
            26,
            11,
            15,
            32,
            44,
            35,
            12,
            27,
            29,
            17,
            19,
            34,
            16,
            7,
            42,
            24,
            5,
            38,
            6,
            13,
            31,
            2,
            43,
            21,
            18,
            41,
            14,
            23,
            22,
            40,
            10,
            9,
            28,
            39,
            30,
            25,
            33,
            4,
            37,
            8,
            20,
            36,
            3
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "14",
        "1 -0.57",
        "10 0.66",
        "11 0.3",
        "18 0.37",
        "19 0.36",
        "2 -0.65",
        "20 0.36",
        "26 0.5",
        "3 -0.57",
        "4 -0.73",
        "5 -0.99",
        "7 0.33",
        "8 0.06",
        "9 0.57"
      }
    },
    {
      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 { 6, 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 {
        "7",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 donor",
        "1 5 cation",
        "1 5 donor",
        "3 2 3 10 anion"
      }
    }
  },
  count {
    heavy-atom 12,
    atom-chiral 1,
    atom-chiral-def 1,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}