PC-Compound ::= {
  id {
    id cid 185597
  },
  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,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      13,
      13,
      14,
      14,
      15
    },
    aid2 {
      4,
      8,
      8,
      5,
      15,
      6,
      7,
      8,
      9,
      10,
      16,
      11,
      17,
      13,
      18,
      12,
      19,
      12,
      20,
      21,
      14,
      22,
      15,
      23,
      24
    },
    order {
      single,
      single,
      double,
      single,
      double,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { -392, 10, -3 },
            { -291, 10, -4 },
            { 21073, 10, -4 },
            { -17327, 10, -4 },
            { 18406, 10, -4 },
            { -24204, 10, -4 },
            { -24195, 10, -4 },
            { 3931, 10, -4 },
            { 27573, 10, -4 },
            { -37946, 10, -4 },
            { -37938, 10, -4 },
            { -44812, 10, -4 },
            { 40985, 10, -4 },
            { 44453, 10, -4 },
            { 34213, 10, -4 },
            { -18917, 10, -4 },
            { -18902, 10, -4 },
            { 24801, 10, -4 },
            { -433, 10, -2 },
            { -43287, 10, -4 },
            { -55511, 10, -4 },
            { 48722, 10, -4 },
            { 54842, 10, -4 },
            { 36388, 10, -4 }
          },
          y {
            { 6169, 10, -4 },
            { -16851, 10, -4 },
            { 11058, 10, -4 },
            { 3842, 10, -4 },
            { -2054, 10, -4 },
            { 2824, 10, -4 },
            { 2471, 10, -4 },
            { -5386, 10, -4 },
            { -12228, 10, -4 },
            { 432, 10, -4 },
            { 79, 10, -4 },
            { -941, 10, -4 },
            { -856, 10, -3 },
            { 4905, 10, -4 },
            { 14239, 10, -4 },
            { 3888, 10, -4 },
            { 3258, 10, -4 },
            { -22704, 10, -4 },
            { -361, 10, -4 },
            { -99, 10, -3 },
            { -2803, 10, -4 },
            { -1618, 10, -3 },
            { 7995, 10, -4 },
            { 24869, 10, -4 }
          },
          z {
            { -82, 10, -4 },
            { 173, 10, -4 },
            { -62, 10, -4 },
            { -51, 10, -4 },
            { 41, 10, -4 },
            { 12043, 10, -4 },
            { -12115, 10, -4 },
            { 87, 10, -4 },
            { 97, 10, -4 },
            { 12074, 10, -4 },
            { -12083, 10, -4 },
            { 12, 10, -4 },
            { 43, 10, -4 },
            { -64, 10, -4 },
            { -113, 10, -4 },
            { 21477, 10, -4 },
            { -21572, 10, -4 },
            { 178, 10, -4 },
            { 21491, 10, -4 },
            { -21475, 10, -4 },
            { 36, 10, -4 },
            { 83, 10, -4 },
            { -108, 10, -4 },
            { -197, 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 "0002D4FD00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 482525, 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 {
                "10751810 167 15985107422302986451",
                "11471102 20 18410292510807769212",
                "11615757 297 18342738515848663657",
                "12236239 1 17775286058438628169",
                "12500047 106 16298102090378586067",
                "13296908 3 17676207961399483073",
                "13760787 5 18343301461470239852",
                "14123238 8 14476957895717347896",
                "15309172 13 18410014333854550779",
                "15653759 3 17095243622327301681",
                "18175812 5 17676490553204860479",
                "18186145 218 18342459235816480150",
                "19026448 4 17312822667038749010",
                "19026448 5 17418374683783061230",
                "19050596 39 17775567524387625987",
                "19422 9 17632296757131570615",
                "19489759 90 16153420653956784957",
                "200 152 18342451539472455933",
                "20279233 1 17603868896663994235",
                "204376 136 18335423503744190642",
                "20645477 70 18262794073576574646",
                "21065201 7 16153422831220432648",
                "22646028 1 17918270943796645198",
                "22854114 59 18260268555248636816",
                "23402539 116 17632856408602959880",
                "23402655 69 18272086076275513212",
                "23557571 272 16878226355654932839",
                "23559900 14 16515679988423773762",
                "26918003 58 18261111872124789913",
                "474 4 17843669204823515792",
                "573450 72 16773513283119694887",
                "57812782 119 17603586322154537101",
                "633830 44 18272381831865365870",
                "69090 78 18410008862061038386",
                "77492 1 17775565329849176645"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 29197, 10, -2 },
                { 951, 10, -2 },
                { 119, 10, -2 },
                { 101, 10, -2 },
                { 58, 10, -2 },
                { 11, 10, -2 },
                { 0, 10, 0 },
                { -59, 10, -2 },
                { 1, 10, -2 },
                { 117, 10, -2 },
                { 0, 10, 0 },
                { -128, 10, -2 },
                { -5, 10, -2 },
                { -4, 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 { 632119, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1565, 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,
            21,
            22,
            2,
            38,
            17,
            15,
            37,
            3,
            18,
            36,
            4,
            28,
            26,
            8,
            29,
            9,
            10,
            30,
            7,
            33,
            34,
            6,
            23,
            5,
            16,
            31,
            24,
            11,
            35,
            25,
            20,
            14,
            12,
            39,
            40,
            13,
            19,
            27,
            32
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "24",
        "1 -0.23",
        "10 -0.15",
        "11 -0.15",
        "12 -0.15",
        "13 -0.15",
        "14 -0.15",
        "15 0.16",
        "16 0.15",
        "17 0.15",
        "18 0.15",
        "19 0.15",
        "2 -0.57",
        "20 0.15",
        "21 0.15",
        "22 0.15",
        "23 0.15",
        "24 0.15",
        "3 -0.62",
        "4 0.08",
        "5 0.4",
        "6 -0.15",
        "7 -0.15",
        "8 0.63",
        "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 { 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 {
        "4",
        "1 2 acceptor",
        "1 3 acceptor",
        "6 3 5 9 13 14 15 rings",
        "6 4 6 7 10 11 12 rings"
      }
    }
  },
  count {
    heavy-atom 15,
    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 1
  }
}