PC-Compound ::= {
  id {
    id cid 5115
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      n,
      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,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      10,
      11,
      12
    },
    aid2 {
      13,
      22,
      13,
      14,
      23,
      14,
      7,
      20,
      21,
      7,
      8,
      9,
      13,
      15,
      11,
      16,
      12,
      17,
      11,
      12,
      14,
      18,
      19
    },
    order {
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 7,
      above 5,
      top 6,
      bottom 13,
      below 15,
      parity any,
      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
      },
      conformers {
        {
          x {
            { 27761, 10, -4 },
            { 3877, 10, -3 },
            { -3754, 10, -3 },
            { -41985, 10, -4 },
            { 27658, 10, -4 },
            { 8038, 10, -4 },
            { 22745, 10, -4 },
            { -173, 10, -4 },
            { 2496, 10, -4 },
            { -19467, 10, -4 },
            { -13924, 10, -4 },
            { -11255, 10, -4 },
            { 30683, 10, -4 },
            { -33807, 10, -4 },
            { 25372, 10, -4 },
            { 3991, 10, -4 },
            { 8747, 10, -4 },
            { -2015, 10, -3 },
            { -15146, 10, -4 },
            { 37612, 10, -4 },
            { 23099, 10, -4 },
            { 32931, 10, -4 },
            { -47224, 10, -4 }
          },
          y {
            { 2903, 10, -4 },
            { -1031, 10, -3 },
            { -14617, 10, -4 },
            { 756, 10, -3 },
            { 509, 10, -4 },
            { 3589, 10, -4 },
            { 5385, 10, -4 },
            { 14705, 10, -4 },
            { -9209, 10, -4 },
            { 224, 10, -4 },
            { 13023, 10, -4 },
            { -10892, 10, -4 },
            { -1334, 10, -4 },
            { -1537, 10, -4 },
            { 16032, 10, -4 },
            { 2474, 10, -3 },
            { -17982, 10, -4 },
            { 21811, 10, -4 },
            { -21031, 10, -4 },
            { 2561, 10, -4 },
            { 5723, 10, -4 },
            { -1921, 10, -4 },
            { -15698, 10, -4 }
          },
          z {
            { 18562, 10, -4 },
            { 3874, 10, -4 },
            { 952, 10, -4 },
            { 3211, 10, -4 },
            { -18146, 10, -4 },
            { -3426, 10, -4 },
            { -5139, 10, -4 },
            { -1533, 10, -4 },
            { -3697, 10, -4 },
            { -185, 10, -4 },
            { 89, 10, -4 },
            { -2077, 10, -4 },
            { 6026, 10, -4 },
            { 1489, 10, -4 },
            { -4631, 10, -4 },
            { -1292, 10, -4 },
            { -5146, 10, -4 },
            { 1551, 10, -4 },
            { -2354, 10, -4 },
            { -18978, 10, -4 },
            { -25632, 10, -4 },
            { 25361, 10, -4 },
            { 2085, 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 "000013FB00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 354306, 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 { 45789, 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 {
                "10130415 120 18186519920943660137",
                "10857977 72 18343018904267324005",
                "11132069 177 18343585131581284181",
                "11543360 7 15575000645047575839",
                "11769659 78 17313376855269546603",
                "12032990 46 18412834598512503447",
                "12119455 92 16845282813574401797",
                "12251169 10 18130496526859830968",
                "124424 183 18113613487324051005",
                "12932764 1 17458059399929968821",
                "13538477 17 18041566943889023966",
                "13581323 91 18410568479409566082",
                "13705890 14 14562532889991682280",
                "13760787 19 17313114080749286627",
                "13760787 5 17894636971854875047",
                "14144814 61 18334579070255538725",
                "14289901 80 15698280031852798487",
                "16945 1 18411704283389778117",
                "177051 138 18260264144475635330",
                "18175812 5 17704071806640390733",
                "18186145 218 14548749408010016869",
                "18522853 295 18411707577534709534",
                "19026448 4 16487263162006528165",
                "19026448 5 17095245834652073765",
                "19422 9 17894636980218072979",
                "200 152 16008744689328724120",
                "20279233 1 17561084700467699231",
                "20281475 54 18259989305402764423",
                "20559304 39 18260831497065914660",
                "20645476 183 17678195964348579526",
                "20645477 70 16008744710376390594",
                "21501925 9 18269267023193574091",
                "23380061 330 18343016722740312535",
                "23402539 116 17988349408446608245",
                "23402655 69 8501834501677212707",
                "23463225 33 18333732398867684950",
                "23559900 14 18202013109700615396",
                "2748010 2 18051983523898228677",
                "42 15 18410007706994254834",
                "474 4 13757484787477166514",
                "53655031 270 18334857173704014731",
                "57812782 119 17274825744216634977",
                "69090 78 17060049354923879631",
                "7364860 26 18334580196107066060",
                "77492 1 17749113278881457340"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 25966, 10, -2 },
                { 68, 10, -1 },
                { 13, 10, -1 },
                { 107, 10, -2 },
                { 172, 10, -2 },
                { 4, 10, -2 },
                { -3, 10, -2 },
                { -124, 10, -2 },
                { -115, 10, -2 },
                { 55, 10, -2 },
                { 2, 10, -2 },
                { -124, 10, -2 },
                { 5, 10, -2 },
                { -16, 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 { 54589, 10, -2 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1462, 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,
            5,
            6,
            3,
            2,
            7,
            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 {
        "22",
        "1 -0.65",
        "10 0.09",
        "11 -0.15",
        "12 -0.15",
        "13 0.66",
        "14 0.63",
        "16 0.15",
        "17 0.15",
        "18 0.15",
        "19 0.15",
        "2 -0.57",
        "20 0.36",
        "21 0.36",
        "22 0.5",
        "23 0.5",
        "3 -0.65",
        "4 -0.57",
        "5 -0.99",
        "6 -0.14",
        "7 0.47",
        "8 -0.15",
        "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 "2012.05.21"
      },
      value slist {
        "9",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 cation",
        "1 5 donor",
        "3 1 2 13 anion",
        "3 3 4 14 anion",
        "6 6 8 9 10 11 12 rings"
      }
    }
  },
  count {
    heavy-atom 14,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}