PC-Compound ::= {
  id {
    id cid 8456
  },
  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,
      27,
      28,
      29
    },
    element {
      o,
      o,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      3,
      3,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      9,
      9,
      10,
      11,
      11,
      12,
      13,
      13,
      13
    },
    aid2 {
      8,
      26,
      10,
      13,
      4,
      5,
      6,
      7,
      8,
      9,
      14,
      15,
      16,
      17,
      18,
      19,
      20,
      21,
      22,
      11,
      10,
      23,
      12,
      12,
      24,
      25,
      27,
      28,
      29
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      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,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29
      },
      conformers {
        {
          x {
            { -15445, 10, -4 },
            { 28687, 10, -4 },
            { -19864, 10, -4 },
            { -5826, 10, -4 },
            { -18674, 10, -4 },
            { -27564, 10, -4 },
            { -28462, 10, -4 },
            { -4621, 10, -4 },
            { 496, 10, -3 },
            { 17765, 10, -4 },
            { 8186, 10, -4 },
            { 19378, 10, -4 },
            { 4148, 10, -3 },
            { -28684, 10, -4 },
            { -13658, 10, -4 },
            { -13793, 10, -4 },
            { -30384, 10, -4 },
            { -21669, 10, -4 },
            { -36905, 10, -4 },
            { -38005, 10, -4 },
            { -23248, 10, -4 },
            { -30872, 10, -4 },
            { 4541, 10, -4 },
            { 9579, 10, -4 },
            { 29025, 10, -4 },
            { -12386, 10, -4 },
            { 43058, 10, -4 },
            { 49011, 10, -4 },
            { 43051, 10, -4 }
          },
          y {
            { 21465, 10, -4 },
            { -11577, 10, -4 },
            { -6757, 10, -4 },
            { -482, 10, -4 },
            { -22151, 10, -4 },
            { -2203, 10, -4 },
            { -2899, 10, -4 },
            { 1319, 10, -3 },
            { -8989, 10, -4 },
            { -3457, 10, -4 },
            { 18721, 10, -4 },
            { 10397, 10, -4 },
            { -5256, 10, -4 },
            { -26671, 10, -4 },
            { -25972, 10, -4 },
            { -26072, 10, -4 },
            { 8358, 10, -4 },
            { -3969, 10, -4 },
            { -7858, 10, -4 },
            { -8301, 10, -4 },
            { -5377, 10, -4 },
            { 7761, 10, -4 },
            { -19797, 10, -4 },
            { 295, 10, -2 },
            { 15354, 10, -4 },
            { 30696, 10, -4 },
            { 674, 10, -4 },
            { -13204, 10, -4 },
            { 605, 10, -4 }
          },
          z {
            { 11, 10, -3 },
            { -14, 10, -4 },
            { -1, 10, -4 },
            { 3, 10, -3 },
            { -69, 10, -4 },
            { -12587, 10, -4 },
            { 1225, 10, -3 },
            { 84, 10, -4 },
            { -6, 10, -4 },
            { 14, 10, -4 },
            { 106, 10, -4 },
            { 69, 10, -4 },
            { 15, 10, -4 },
            { -207, 10, -4 },
            { -9044, 10, -4 },
            { 8935, 10, -4 },
            { -12478, 10, -4 },
            { -21666, 10, -4 },
            { -13645, 10, -4 },
            { 12242, 10, -4 },
            { 21571, 10, -4 },
            { 12629, 10, -4 },
            { -34, 10, -4 },
            { 147, 10, -4 },
            { 88, 10, -4 },
            { 144, 10, -4 },
            { -9057, 10, -4 },
            { -12, 10, -4 },
            { 9133, 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 "0000210800000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 574008, 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 { 20297, 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 {
                "11206711 2 18336542720639658196",
                "12251169 10 18272381883558019315",
                "12932764 1 17676759963470905931",
                "13024252 1 14707217586778736241",
                "14128692 85 18410859897161726988",
                "14911166 2 18335972108638582631",
                "15375462 189 18186804694619090250",
                "16945 1 18410855464454784102",
                "17844478 74 17676777573279651801",
                "20201158 50 18409725162280679998",
                "20871998 184 18271247097337317964",
                "20871998 22 18270697384589472230",
                "21501502 16 18194127545023014539",
                "2334 1 18050567644657915862",
                "23402539 116 18272078384442559031",
                "23552423 10 18189335847515825668",
                "23559900 14 18197491836858022586",
                "25 1 17899395512362362205",
                "2748010 2 18194116554096131166",
                "5084963 1 18060129951176440611",
                "5493415 88 18337950211598097922",
                "63268167 104 18267866270959784769",
                "7364860 26 18198341960582125920",
                "8809292 202 18188212103746356586"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 2558, 10, -1 },
                { 514, 10, -2 },
                { 198, 10, -2 },
                { 85, 10, -2 },
                { 338, 10, -2 },
                { 44, 10, -2 },
                { -1, 10, -2 },
                { -191, 10, -2 },
                { 3, 10, -2 },
                { -32, 10, -2 },
                { 1, 10, -2 },
                { -7, 10, -1 },
                { -3, 10, -2 },
                { 2, 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 { 528994, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1488, 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,
            4,
            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 {
        "14",
        "1 -0.53",
        "10 0.08",
        "11 -0.15",
        "12 -0.15",
        "13 0.28",
        "2 -0.36",
        "23 0.15",
        "24 0.15",
        "25 0.15",
        "26 0.45",
        "3 0.14",
        "4 -0.14",
        "8 0.08",
        "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 {
        "4",
        "1 1 donor",
        "1 2 acceptor",
        "4 3 5 6 7 hydrophobe",
        "6 4 8 9 10 11 12 rings"
      }
    }
  },
  count {
    heavy-atom 13,
    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 3
  }
}