PC-Compound ::= {
  id {
    id cid 11487674
  },
  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,
      36,
      37,
      38,
      39,
      40,
      41,
      42,
      43,
      44,
      45,
      46,
      47,
      48,
      49,
      50,
      51,
      52,
      53
    },
    element {
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      c,
      c,
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      5,
      6,
      7,
      8,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      16,
      16,
      17,
      17,
      17,
      18,
      18,
      19,
      20,
      21,
      21,
      22,
      23,
      23,
      24,
      24,
      24,
      25,
      26,
      26,
      27,
      28,
      28,
      28,
      30,
      31,
      32,
      32,
      32
    },
    aid2 {
      11,
      15,
      15,
      25,
      21,
      29,
      20,
      22,
      31,
      25,
      29,
      30,
      31,
      13,
      14,
      20,
      16,
      19,
      29,
      49,
      50,
      14,
      15,
      33,
      16,
      34,
      17,
      35,
      36,
      18,
      21,
      37,
      19,
      22,
      23,
      24,
      38,
      39,
      26,
      27,
      40,
      41,
      42,
      43,
      28,
      27,
      44,
      30,
      45,
      46,
      47,
      48,
      32,
      51,
      52,
      53
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 13,
      above 10,
      top 14,
      bottom 15,
      below 33,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 10,
      top 16,
      bottom 13,
      below 34,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 15,
      above 1,
      top 2,
      bottom 13,
      below 17,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 17,
      above 15,
      top 21,
      bottom 18,
      below 37,
      parity counterclockwise,
      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,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53
      },
      conformers {
        {
          x {
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            { -42014, 10, -4 },
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            { -4222, 10, -3 },
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          y {
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            { 4026, 10, -3 },
            { 39331, 10, -4 },
            { 3442, 10, -3 }
          },
          z {
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            { -16, 10, -4 },
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            { 39868, 10, -4 },
            { 48952, 10, -4 },
            { -194, 10, -3 },
            { -13713, 10, -4 },
            { 308, 10, -3 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "00AF49BA00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1157201, 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 { 46283, 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 {
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                "11115154 58 17268029521481768581",
                "11578080 2 18197475519412407221",
                "12156800 1 15821093406253607792",
                "12160290 23 17057819399398907600",
                "12633257 1 18270977777356237483",
                "12788726 201 17630914671078981120",
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                "133893 2 16914503792114173457",
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                "14790565 3 17686917419402958261",
                "15238133 3 17917727789321215434",
                "16945 1 18265350567028452327",
                "17980427 26 17701246173584652081",
                "19319366 153 18126013890962453362",
                "20600515 1 17978507538633617918",
                "229495 10 18409726304746937591",
                "23419403 2 18269255942378371609",
                "23557571 272 17095522928524746663",
                "23559900 14 17530969068240486647",
                "3493558 16 18265348235146794141",
                "350125 39 18260274035896276638",
                "484985 159 17832153714286842842",
                "57527306 92 16267749079830497754",
                "57527585 103 17690014340174115855",
                "7399639 24 17969501692030104124"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 59078, 10, -2 },
                { 779, 10, -2 },
                { 404, 10, -2 },
                { 3, 10, 0 },
                { 164, 10, -2 },
                { 34, 10, -2 },
                { -166, 10, -2 },
                { -365, 10, -2 },
                { -29, 10, -2 },
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                { 8, 10, -2 },
                { 22, 10, -1 },
                { 311, 10, -2 },
                { 175, 10, -2 }
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            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 1280889, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 317, 10, 0 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 1, 10, 0 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2010.07.16"
          },
          value ivec {
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            9,
            8,
            2,
            7,
            5,
            6,
            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 {
        "39",
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        "10 -0.36",
        "11 -0.49",
        "12 -0.8",
        "13 -0.05",
        "14 -0.05",
        "15 0.65",
        "16 0.46",
        "17 0.14",
        "18 -0.14",
        "19 0.1",
        "2 -0.43",
        "20 0.57",
        "21 0.28",
        "22 0.08",
        "23 -0.15",
        "24 0.06",
        "25 0.66",
        "26 -0.15",
        "27 0.09",
        "28 0.06",
        "29 0.78",
        "3 -0.43",
        "30 0.42",
        "31 0.66",
        "32 0.06",
        "33 0.1",
        "34 0.1",
        "4 -0.57",
        "40 0.15",
        "44 0.15",
        "48 0.06",
        "49 0.37",
        "5 -0.23",
        "50 0.37",
        "6 -0.57",
        "7 -0.57",
        "8 -0.57",
        "9 -0.57"
      }
    },
    {
      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 { 98, 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 12 donor",
        "1 4 acceptor",
        "1 6 acceptor",
        "1 7 acceptor",
        "1 8 acceptor",
        "1 9 acceptor",
        "6 1 11 15 17 18 19 rings",
        "6 18 19 22 23 26 27 rings",
        "7 1 10 11 13 14 15 16 rings"
      }
    }
  },
  count {
    heavy-atom 32,
    atom-chiral 4,
    atom-chiral-def 4,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}