PC-Compound ::= {
  id {
    id cid 5746
  },
  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
    },
    element {
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      16,
      17,
      17,
      18,
      19,
      20,
      20,
      20,
      21,
      21,
      23,
      23,
      23
    },
    aid2 {
      11,
      20,
      17,
      24,
      18,
      19,
      24,
      10,
      12,
      27,
      11,
      13,
      15,
      22,
      39,
      40,
      24,
      41,
      42,
      11,
      12,
      25,
      14,
      13,
      26,
      28,
      29,
      16,
      17,
      30,
      16,
      18,
      19,
      31,
      32,
      21,
      22,
      33,
      34,
      35,
      22,
      23,
      36,
      37,
      38
    },
    order {
      single,
      single,
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      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,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 10,
      above 6,
      top 12,
      bottom 11,
      below 25,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 11,
      above 1,
      top 7,
      bottom 10,
      below 14,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 12,
      above 6,
      top 13,
      bottom 10,
      below 26,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 11,
      top 16,
      bottom 17,
      below 30,
      parity clockwise,
      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
      },
      conformers {
        {
          x {
            { 11403, 10, -4 },
            { 28845, 10, -4 },
            { -3183, 10, -3 },
            { -1145, 10, -3 },
            { 34997, 10, -4 },
            { 18081, 10, -4 },
            { -3807, 10, -4 },
            { -37482, 10, -4 },
            { 50748, 10, -4 },
            { 19273, 10, -4 },
            { 9053, 10, -4 },
            { 12531, 10, -4 },
            { -2115, 10, -4 },
            { 6745, 10, -4 },
            { -13213, 10, -4 },
            { -8074, 10, -4 },
            { 15205, 10, -4 },
            { -27235, 10, -4 },
            { -16237, 10, -4 },
            { 22835, 10, -4 },
            { -35664, 10, -4 },
            { -30617, 10, -4 },
            { -49904, 10, -4 },
            { 37914, 10, -4 },
            { 2919, 10, -3 },
            { 17321, 10, -4 },
            { 10587, 10, -4 },
            { -4706, 10, -4 },
            { -8174, 10, -4 },
            { 8124, 10, -4 },
            { 13475, 10, -4 },
            { 12643, 10, -4 },
            { 30916, 10, -4 },
            { 20022, 10, -4 },
            { 26845, 10, -4 },
            { -55954, 10, -4 },
            { -50149, 10, -4 },
            { -54825, 10, -4 },
            { -47246, 10, -4 },
            { -32723, 10, -4 },
            { 52653, 10, -4 },
            { 58717, 10, -4 }
          },
          y {
            { -16348, 10, -4 },
            { 10514, 10, -4 },
            { -19766, 10, -4 },
            { 27847, 10, -4 },
            { 24464, 10, -4 },
            { -16752, 10, -4 },
            { -16931, 10, -4 },
            { 27597, 10, -4 },
            { 14958, 10, -4 },
            { -17408, 10, -4 },
            { -11554, 10, -4 },
            { -28313, 10, -4 },
            { -28522, 10, -4 },
            { 3904, 10, -4 },
            { -6944, 10, -4 },
            { 4936, 10, -4 },
            { 12122, 10, -4 },
            { -8722, 10, -4 },
            { 17088, 10, -4 },
            { -10216, 10, -4 },
            { 3694, 10, -4 },
            { 15763, 10, -4 },
            { 1308, 10, -4 },
            { 17281, 10, -4 },
            { -19216, 10, -4 },
            { -37853, 10, -4 },
            { -10465, 10, -4 },
            { -37653, 10, -4 },
            { -27889, 10, -4 },
            { 798, 10, -3 },
            { 9351, 10, -4 },
            { 22742, 10, -4 },
            { -7959, 10, -4 },
            { -1209, 10, -4 },
            { -17203, 10, -4 },
            { 10398, 10, -4 },
            { -3093, 10, -4 },
            { -5599, 10, -4 },
            { 27985, 10, -4 },
            { 36113, 10, -4 },
            { 8917, 10, -4 },
            { 19201, 10, -4 }
          },
          z {
            { -20164, 10, -4 },
            { -1102, 10, -4 },
            { 5398, 10, -4 },
            { -7947, 10, -4 },
            { 16148, 10, -4 },
            { 16897, 10, -4 },
            { -1926, 10, -4 },
            { -441, 10, -4 },
            { 2355, 10, -4 },
            { 2352, 10, -4 },
            { -692, 10, -3 },
            { 10077, 10, -4 },
            { 6742, 10, -4 },
            { -7317, 10, -4 },
            { -114, 10, -3 },
            { -4294, 10, -4 },
            { 2351, 10, -4 },
            { 2707, 10, -4 },
            { -4499, 10, -4 },
            { -25908, 10, -4 },
            { 3028, 10, -4 },
            { -345, 10, -4 },
            { 7304, 10, -4 },
            { 6644, 10, -4 },
            { -1463, 10, -4 },
            { 1153, 10, -3 },
            { 19732, 10, -4 },
            { 1296, 10, -4 },
            { 1584, 10, -3 },
            { -1738, 10, -3 },
            { 12796, 10, -4 },
            { 1361, 10, -4 },
            { -18929, 10, -4 },
            { -31435, 10, -4 },
            { -33324, 10, -4 },
            { 7642, 10, -4 },
            { 17332, 10, -4 },
            { 371, 10, -4 },
            { 214, 10, -3 },
            { -3157, 10, -4 },
            { -557, 10, -3 },
            { 6981, 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 "0000167200000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 903358, 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 { 66214, 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 {
                "10948715 1 18271805791215616626",
                "10967382 1 18334862701627650335",
                "1100329 8 17615124821037548699",
                "11578080 2 17097476614732263286",
                "11725454 13 17916299614391075626",
                "12633257 1 18045201765942255776",
                "12716301 132 17753359709084627482",
                "12788726 201 17249509716884402166",
                "13140716 1 18119814608467071057",
                "13544653 18 12180111069631751296",
                "14178342 30 18186809088618131137",
                "14223421 5 18261951821741210097",
                "14787075 74 18129377266999106929",
                "14790565 3 18189907589252445797",
                "16945 1 18120662584659826118",
                "18915476 22 17345776147489227366",
                "19591789 44 18408318874477286490",
                "19784866 170 18334576866964008113",
                "20559304 39 18044664096441008363",
                "20691752 17 17822018566725765829",
                "20905425 154 18411979165311990932",
                "21452121 103 18342461413174956105",
                "21524375 3 18271522108562457660",
                "21756936 100 18196075854612062648",
                "22182313 1 18410020922856460229",
                "2334 1 18336273413690282231",
                "23402539 116 18196083576377750327",
                "23559900 14 17982170015807584487",
                "2748010 2 18337404789648785367",
                "34934 24 18410570708851111663",
                "350125 39 18263082128400549472",
                "427121 178 18409174332819621386",
                "4340502 62 18411143567225448283",
                "5104073 3 18263092020459572689",
                "5265222 85 18195817495587338404",
                "58807428 26 18334571382116470810",
                "59755656 215 18343310253606080564",
                "7097593 13 17392191824840201443",
                "7364860 26 18267021665609650534",
                "81228 2 17476609428348910928"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 44464, 10, -2 },
                { 727, 10, -2 },
                { 337, 10, -2 },
                { 144, 10, -2 },
                { 177, 10, -2 },
                { 7, 10, -2 },
                { -68, 10, -2 },
                { -471, 10, -2 },
                { 199, 10, -2 },
                { -86, 10, -2 },
                { 8, 10, -1 },
                { -146, 10, -2 },
                { 48, 10, -2 },
                { 116, 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 { 976142, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2418, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 8, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2010.07.16"
          },
          value ivec {
            1,
            5,
            3,
            4,
            2
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "31",
        "1 -0.56",
        "10 -0.04",
        "11 0.74",
        "12 -0.04",
        "13 0.46",
        "14 0.14",
        "15 0.11",
        "16 -0.12",
        "17 0.28",
        "18 0.54",
        "19 0.54",
        "2 -0.43",
        "20 0.28",
        "21 -0.12",
        "22 0.11",
        "23 0.14",
        "24 0.78",
        "25 0.1",
        "26 0.1",
        "27 0.36",
        "3 -0.57",
        "39 0.4",
        "4 -0.57",
        "40 0.4",
        "41 0.37",
        "42 0.37",
        "5 -0.57",
        "6 -0.68",
        "7 -0.84",
        "8 -0.9",
        "9 -0.8"
      }
    },
    {
      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 { 46, 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 {
        "13",
        "1 1 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 cation",
        "1 6 donor",
        "1 7 cation",
        "1 8 cation",
        "1 8 donor",
        "1 9 donor",
        "5 7 11 14 15 16 rings",
        "6 15 16 18 19 21 22 rings",
        "6 6 7 10 11 12 13 rings"
      }
    }
  },
  count {
    heavy-atom 24,
    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 42
  }
}