PC-Compound ::= {
  id {
    id cid 2823600
  },
  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
    },
    element {
      f,
      f,
      f,
      o,
      o,
      o,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      7,
      8,
      9,
      9,
      10,
      10,
      10,
      11,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      17,
      18,
      19,
      19
    },
    aid2 {
      12,
      12,
      12,
      9,
      25,
      16,
      19,
      17,
      19,
      8,
      9,
      22,
      11,
      10,
      12,
      11,
      20,
      21,
      13,
      14,
      15,
      16,
      23,
      18,
      24,
      17,
      18,
      26,
      27,
      28
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 9,
      above 4,
      top 7,
      bottom 10,
      below 12,
      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,
        24,
        25,
        26,
        27,
        28
      },
      conformers {
        {
          x {
            { -37545, 10, -4 },
            { -50424, 10, -4 },
            { -40145, 10, -4 },
            { -29173, 10, -4 },
            { 37306, 10, -4 },
            { 50475, 10, -4 },
            { -2478, 10, -3 },
            { -11641, 10, -4 },
            { -27167, 10, -4 },
            { -13897, 10, -4 },
            { -5149, 10, -4 },
            { -39047, 10, -4 },
            { 9614, 10, -4 },
            { 15796, 10, -4 },
            { 17298, 10, -4 },
            { 29589, 10, -4 },
            { 3711, 10, -3 },
            { 31252, 10, -4 },
            { 50527, 10, -4 },
            { -10533, 10, -4 },
            { -13828, 10, -4 },
            { -30322, 10, -4 },
            { 10254, 10, -4 },
            { 12569, 10, -4 },
            { -30445, 10, -4 },
            { 37214, 10, -4 },
            { 56003, 10, -4 },
            { 55746, 10, -4 }
          },
          y {
            { 5304, 10, -4 },
            { -49, 10, -3 },
            { 18768, 10, -4 },
            { -233, 10, -4 },
            { 18805, 10, -4 },
            { -1329, 10, -4 },
            { -14153, 10, -4 },
            { -17368, 10, -4 },
            { -592, 10, -4 },
            { 6111, 10, -4 },
            { -6149, 10, -4 },
            { 587, 10, -3 },
            { -5243, 10, -4 },
            { 7265, 10, -4 },
            { -16989, 10, -4 },
            { 7608, 10, -4 },
            { -3888, 10, -4 },
            { -16362, 10, -4 },
            { 13066, 10, -4 },
            { 12856, 10, -4 },
            { 1107, 10, -3 },
            { -21077, 10, -4 },
            { 16558, 10, -4 },
            { -26763, 10, -4 },
            { 9057, 10, -4 },
            { -25393, 10, -4 },
            { 16016, 10, -4 },
            { 17093, 10, -4 }
          },
          z {
            { -16317, 10, -4 },
            { 331, 10, -4 },
            { 669, 10, -4 },
            { 1807, 10, -3 },
            { 74, 10, -3 },
            { -672, 10, -4 },
            { -863, 10, -4 },
            { -823, 10, -4 },
            { 3974, 10, -4 },
            { 695, 10, -4 },
            { -176, 10, -4 },
            { -2969, 10, -4 },
            { -321, 10, -4 },
            { 356, 10, -4 },
            { -1146, 10, -4 },
            { 181, 10, -4 },
            { -626, 10, -4 },
            { -1304, 10, -4 },
            { 2, 10, -2 },
            { 861, 10, -3 },
            { -9067, 10, -4 },
            { 4124, 10, -4 },
            { 918, 10, -4 },
            { -1676, 10, -4 },
            { 20655, 10, -4 },
            { -1942, 10, -4 },
            { 9225, 10, -4 },
            { -8557, 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 "002B15B000000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 436942, 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 { 45861, 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 {
                "10014705 185 18335980943233205959",
                "10608611 8 18409729569032903788",
                "11089746 13 17989198257757576840",
                "11471102 20 18413107247721667926",
                "11543360 7 15339116879280226448",
                "12236239 1 17632859711174120275",
                "12403259 415 18041843900860663981",
                "12500047 106 18410852196111551746",
                "12507560 40 18261119560311538827",
                "13214271 11 18040436628697739699",
                "13583140 156 17530683229565953529",
                "13675066 3 17967257502671347274",
                "14897335 6 18413388748004179558",
                "15196674 1 18411138013146945006",
                "15239154 128 18409732884863798356",
                "15375358 24 18260548922287438922",
                "17834072 33 18201716279672567230",
                "17834072 8 18272660043516095398",
                "18186145 218 18271820029148247286",
                "19489759 90 16877657972594125305",
                "200 152 17918270943849373163",
                "20279233 1 18113344102058052867",
                "20645477 56 18259985985387614055",
                "20645477 70 18340206289363136630",
                "21033648 29 18260535728132620437",
                "21267235 1 18340497706919871614",
                "21503847 285 16877948260991719804",
                "21709351 56 18337950199082221228",
                "231179 274 18260545619705456070",
                "23402539 116 17917988360708063068",
                "23402655 69 18201717327723591708",
                "23559900 14 18342455899107517058",
                "3268164 11 15339120100474245337",
                "335352 9 18411419501995274422",
                "34934 24 18411695500303022350",
                "3545911 37 18410577301035138646",
                "4028521 119 18335698330069212261",
                "4214541 1 18410575088979145229",
                "449060 50 18408606971776557366",
                "474 4 18113903805469774948",
                "5104073 3 18408324380177149690",
                "542803 24 17489873730409519433",
                "602551 16 16081666572457179850",
                "633830 44 18199469866138254911",
                "69090 78 18412260636168177975",
                "7364860 26 18341897325657185742",
                "77779 3 18410576188591253134",
                "8272917 22 18200597986390423118",
                "90127 26 18261967257821887224",
                "9709674 26 18411987970143381494"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 34162, 10, -2 },
                { 1046, 10, -2 },
                { 17, 10, -1 },
                { 84, 10, -2 },
                { 2, 10, -1 },
                { 12, 10, -2 },
                { 7, 10, -2 },
                { -368, 10, -2 },
                { -47, 10, -2 },
                { -81, 10, -2 },
                { -6, 10, -2 },
                { 84, 10, -2 },
                { -6, 10, -2 },
                { 23, 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 { 759474, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 184, 10, 0 }
            }
          }
        }
      },
      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,
            11,
            4,
            8,
            9,
            5,
            3,
            2,
            10,
            6,
            7
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "24",
        "1 -0.34",
        "10 0.06",
        "11 0.3",
        "12 1.02",
        "13 0.09",
        "14 -0.15",
        "15 -0.15",
        "16 0.08",
        "17 0.08",
        "18 -0.15",
        "19 0.56",
        "2 -0.34",
        "22 0.36",
        "23 0.15",
        "24 0.15",
        "25 0.4",
        "26 0.15",
        "3 -0.34",
        "4 -0.68",
        "5 -0.36",
        "6 -0.36",
        "7 -0.58",
        "8 -0.5",
        "9 0.55"
      }
    },
    {
      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 { 32, 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 {
        "9",
        "1 4 acceptor",
        "1 4 donor",
        "1 5 acceptor",
        "1 6 acceptor",
        "1 7 donor",
        "1 8 acceptor",
        "5 5 6 16 17 19 rings",
        "5 7 8 9 10 11 rings",
        "6 13 14 15 16 17 18 rings"
      }
    }
  },
  count {
    heavy-atom 19,
    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
  }
}