PC-Compound ::= {
  id {
    id cid 233049
  },
  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,
      30,
      31,
      32,
      33,
      34,
      35
    },
    element {
      o,
      o,
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      17,
      18,
      19,
      20,
      20,
      21,
      21,
      22
    },
    aid2 {
      8,
      9,
      19,
      22,
      16,
      5,
      16,
      24,
      6,
      7,
      23,
      8,
      10,
      9,
      11,
      12,
      13,
      14,
      25,
      15,
      26,
      17,
      27,
      18,
      28,
      17,
      29,
      18,
      30,
      19,
      31,
      32,
      20,
      21,
      33,
      22,
      34,
      35
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      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,
        30,
        31,
        32,
        33,
        34,
        35
      },
      conformers {
        {
          x {
            { 32293, 10, -4 },
            { -32501, 10, -4 },
            { -20678, 10, -4 },
            { -914, 10, -3 },
            { 414, 10, -3 },
            { 11838, 10, -4 },
            { 11493, 10, -4 },
            { 2538, 10, -3 },
            { 25054, 10, -4 },
            { 5618, 10, -4 },
            { 4927, 10, -4 },
            { 32639, 10, -4 },
            { 31992, 10, -4 },
            { 12845, 10, -4 },
            { 11834, 10, -4 },
            { -20576, 10, -4 },
            { 26356, 10, -4 },
            { 25368, 10, -4 },
            { -33478, 10, -4 },
            { -45961, 10, -4 },
            { -54051, 10, -4 },
            { -45392, 10, -4 },
            { 3495, 10, -4 },
            { -10072, 10, -4 },
            { -4849, 10, -4 },
            { -5567, 10, -4 },
            { 43168, 10, -4 },
            { 42536, 10, -4 },
            { 795, 10, -3 },
            { 6672, 10, -4 },
            { 31987, 10, -4 },
            { 3075, 10, -3 },
            { -4925, 10, -3 },
            { -64843, 10, -4 },
            { -46743, 10, -4 }
          },
          y {
            { 329, 10, -4 },
            { -1, 10, -4 },
            { -475, 10, -4 },
            { -233, 10, -4 },
            { -84, 10, -4 },
            { -12439, 10, -4 },
            { 12503, 10, -4 },
            { -11556, 10, -4 },
            { 12014, 10, -4 },
            { -25016, 10, -4 },
            { 24903, 10, -4 },
            { -23033, 10, -4 },
            { 23706, 10, -4 },
            { -36464, 10, -4 },
            { 36565, 10, -4 },
            { -419, 10, -4 },
            { -35474, 10, -4 },
            { 35969, 10, -4 },
            { -286, 10, -4 },
            { -407, 10, -4 },
            { -173, 10, -4 },
            { 7, 10, -3 },
            { -125, 10, -4 },
            { -141, 10, -4 },
            { -26118, 10, -4 },
            { 25702, 10, -4 },
            { -22333, 10, -4 },
            { 23314, 10, -4 },
            { -46159, 10, -4 },
            { 4612, 10, -3 },
            { -4439, 10, -3 },
            { 45052, 10, -4 },
            { -631, 10, -4 },
            { -18, 10, -3 },
            { 297, 10, -4 }
          },
          z {
            { 1233, 10, -4 },
            { 11895, 10, -4 },
            { -21018, 10, -4 },
            { -905, 10, -4 },
            { -6588, 10, -4 },
            { -2543, 10, -4 },
            { -2615, 10, -4 },
            { 873, 10, -4 },
            { 806, 10, -4 },
            { -2393, 10, -4 },
            { -2534, 10, -4 },
            { 4179, 10, -4 },
            { 4044, 10, -4 },
            { 994, 10, -4 },
            { 788, 10, -4 },
            { -8736, 10, -4 },
            { 4242, 10, -4 },
            { 4036, 10, -4 },
            { -1371, 10, -4 },
            { -6098, 10, -4 },
            { 5512, 10, -4 },
            { 16196, 10, -4 },
            { -17547, 10, -4 },
            { 9219, 10, -4 },
            { -5102, 10, -4 },
            { -5249, 10, -4 },
            { 678, 10, -3 },
            { 6646, 10, -4 },
            { 1024, 10, -4 },
            { 764, 10, -4 },
            { 6841, 10, -4 },
            { 6581, 10, -4 },
            { -16387, 10, -4 },
            { 6031, 10, -4 },
            { 26912, 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 "00038E5900000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 540301, 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 { 40654, 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 {
                "10064457 181 17977952606835992516",
                "10165383 225 18116726286141397020",
                "10411042 1 18122905322282959870",
                "10493431 412 18123185972710118384",
                "10967382 1 18410566289134565758",
                "1100329 8 18339639061954175514",
                "11370993 70 18193560193049738763",
                "114674 6 18186523176698117931",
                "11640471 11 17775010149607878753",
                "12107183 9 18053954944442656353",
                "12236239 1 17703790327579624749",
                "12390115 104 17762629786171361228",
                "12553582 1 18268702814736224782",
                "12788726 201 17110990557488360155",
                "12895836 83 17391378551397720588",
                "12954195 1 16606337295062792308",
                "13134695 92 18337105657676489967",
                "13140716 1 18266168629754990768",
                "13533116 47 18408612453088568795",
                "13583140 156 18409449185589673487",
                "13785724 45 17839759066813423855",
                "138480 1 18338795602932593240",
                "14178342 30 18055051410199997754",
                "14790565 3 18337962285232026876",
                "14844126 61 17328280473323272786",
                "14955137 171 18411142398884223310",
                "15475509 84 18056204561907118329",
                "15842332 3 17845356882257447551",
                "15927050 60 18195809807157859638",
                "17138139 8 17196545116693650231",
                "1813 80 17986119508824581582",
                "18785283 64 18261957448195788728",
                "19591789 44 18120374517361840782",
                "20157964 124 18411696609069275157",
                "20645477 70 18261940899961169047",
                "20739085 24 18270688554173400946",
                "21041028 32 18194962933415626990",
                "21197605 99 18048326832004317635",
                "21344244 78 18201427035590434313",
                "2255824 54 18341614836413597822",
                "23558518 356 17764305441807014174",
                "23559900 14 18408882924063622483",
                "23598291 2 17988351650514424231",
                "23845131 108 18120650498891030011",
                "2748010 2 17980174419836227062",
                "3091708 16 9288054665555919936",
                "31174 14 18335420140774203063",
                "3178227 256 18335997444893378296",
                "3421961 26 18337110072913380699",
                "350125 39 17832427875091580972",
                "352729 6 17112960324232774558",
                "3886686 26 17189491762655564120",
                "458136 41 18263086663954690116",
                "474 4 18269552900374866569",
                "5309563 4 18122060905969227163",
                "54173680 148 17473821724096056958",
                "58807428 26 18195794383571662224",
                "633830 44 18129384976017101748",
                "6443956 14 18264490581093956373",
                "7097593 13 18341616980071666399",
                "81228 2 17256502146938170708",
                "8272917 22 18413113866092249693",
                "9777508 108 17762620989798173346",
                "9937071 3 17606981740383458419"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 43016, 10, -2 },
                { 818, 10, -2 },
                { 45, 10, -1 },
                { 106, 10, -2 },
                { 1333, 10, -2 },
                { 17, 10, -2 },
                { 11, 10, -2 },
                { -24, 10, -2 },
                { -225, 10, -2 },
                { -71, 10, -1 },
                { -63, 10, -2 },
                { 116, 10, -2 },
                { -1, 10, -2 },
                { -3, 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 { 967107, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2254, 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,
            3,
            2,
            4
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "34",
        "1 -0.17",
        "10 -0.15",
        "11 -0.15",
        "12 -0.15",
        "13 -0.15",
        "14 -0.15",
        "15 -0.15",
        "16 0.71",
        "17 -0.15",
        "18 -0.15",
        "19 0.05",
        "2 -0.28",
        "20 -0.15",
        "21 -0.15",
        "22 -0.01",
        "24 0.37",
        "25 0.15",
        "26 0.15",
        "27 0.15",
        "28 0.15",
        "29 0.15",
        "3 -0.57",
        "30 0.15",
        "31 0.15",
        "32 0.15",
        "33 0.15",
        "34 0.15",
        "35 0.15",
        "4 -0.73",
        "5 0.59",
        "6 -0.14",
        "7 -0.14",
        "8 0.08",
        "9 0.08"
      }
    },
    {
      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 { 34, 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 {
        "8",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 donor",
        "5 2 19 20 21 22 rings",
        "6 1 5 6 7 8 9 rings",
        "6 6 8 10 12 14 17 rings",
        "6 7 9 11 13 15 18 rings"
      }
    }
  },
  count {
    heavy-atom 22,
    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 2
  }
}