PC-Compound ::= {
  id {
    id cid 16300
  },
  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,
      o,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      5,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      15
    },
    aid2 {
      10,
      12,
      11,
      13,
      10,
      11,
      6,
      7,
      16,
      17,
      8,
      18,
      19,
      9,
      20,
      21,
      10,
      22,
      23,
      11,
      24,
      25,
      14,
      26,
      27,
      15,
      28,
      29,
      30,
      31,
      32,
      33,
      34,
      35
    },
    order {
      single,
      single,
      single,
      single,
      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,
      single,
      single,
      single,
      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 {
            { -48782, 10, -4 },
            { 48768, 10, -4 },
            { -38313, 10, -4 },
            { 38184, 10, -4 },
            { 92, 10, -4 },
            { -12564, 10, -4 },
            { 12699, 10, -4 },
            { -25342, 10, -4 },
            { 25343, 10, -4 },
            { -37955, 10, -4 },
            { 37893, 10, -4 },
            { -61532, 10, -4 },
            { 61494, 10, -4 },
            { -72412, 10, -4 },
            { 72429, 10, -4 },
            { 1, 10, -4 },
            { 17, 10, -3 },
            { -12679, 10, -4 },
            { -12368, 10, -4 },
            { 12676, 10, -4 },
            { 12693, 10, -4 },
            { -25565, 10, -4 },
            { -2546, 10, -3 },
            { 25602, 10, -4 },
            { 25389, 10, -4 },
            { -62719, 10, -4 },
            { -62162, 10, -4 },
            { 62359, 10, -4 },
            { 62385, 10, -4 },
            { -71251, 10, -4 },
            { -71799, 10, -4 },
            { -82317, 10, -4 },
            { 71586, 10, -4 },
            { 71559, 10, -4 },
            { 82316, 10, -4 }
          },
          y {
            { 5266, 10, -4 },
            { 528, 10, -3 },
            { -15288, 10, -4 },
            { -15221, 10, -4 },
            { 5515, 10, -4 },
            { -3102, 10, -4 },
            { -3142, 10, -4 },
            { 5287, 10, -4 },
            { 5432, 10, -4 },
            { -3062, 10, -4 },
            { -2991, 10, -4 },
            { -1215, 10, -4 },
            { -127, 10, -3 },
            { 9311, 10, -4 },
            { 9199, 10, -4 },
            { 11671, 10, -4 },
            { 12364, 10, -4 },
            { -9877, 10, -4 },
            { -9459, 10, -4 },
            { -9908, 10, -4 },
            { -9473, 10, -4 },
            { 11536, 10, -4 },
            { 1179, 10, -3 },
            { 11821, 10, -4 },
            { 11757, 10, -4 },
            { -7674, 10, -4 },
            { -7284, 10, -4 },
            { -7439, 10, -4 },
            { -7642, 10, -4 },
            { 15963, 10, -4 },
            { 1558, 10, -3 },
            { 4694, 10, -4 },
            { 15566, 10, -4 },
            { 15765, 10, -4 },
            { 4527, 10, -4 }
          },
          z {
            { -125, 10, -4 },
            { 55, 10, -4 },
            { -3, 10, -4 },
            { 272, 10, -4 },
            { 24, 10, -4 },
            { -458, 10, -4 },
            { -212, 10, -4 },
            { -519, 10, -4 },
            { -17, 10, -4 },
            { -282, 10, -4 },
            { 133, 10, -4 },
            { 414, 10, -4 },
            { 149, 10, -4 },
            { 523, 10, -4 },
            { 46, 10, -4 },
            { 91, 10, -2 },
            { -8541, 10, -4 },
            { 8174, 10, -4 },
            { -94, 10, -2 },
            { 8426, 10, -4 },
            { -9173, 10, -4 },
            { -9518, 10, -4 },
            { 8304, 10, -4 },
            { -8916, 10, -4 },
            { 8932, 10, -4 },
            { -8357, 10, -4 },
            { 9515, 10, -4 },
            { 9163, 10, -4 },
            { -8721, 10, -4 },
            { 9143, 10, -4 },
            { -8435, 10, -4 },
            { 932, 10, -4 },
            { -8823, 10, -4 },
            { 8767, 10, -4 },
            { 114, 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 "00003FAC00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 59016, 10, -4 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 15223, 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 {
                "10968037 39 18413388744188954877",
                "11315181 36 17775569762687917241",
                "12091667 2 18272370880663943031",
                "12815109 37 18410856559639802567",
                "13073987 5 15936678268821902916",
                "13533116 47 17346319237466795022",
                "14123256 10 18272933821447369480",
                "1420 363 9511458944472969365",
                "14251718 22 18408322203013494322",
                "14251764 18 18408601474455912139",
                "14251764 46 18410573989446450920",
                "14729087 3 18334572417879185805",
                "15048467 5 18411699889353436457",
                "17834076 25 18410293613981355040",
                "18006028 8 17346597469690254921",
                "20281389 69 18259982656503558276",
                "20621476 8 18335421231642921438",
                "20645477 70 18338234848225087502",
                "21130983 4 18334860528274192684",
                "22224240 67 17240481433540045642",
                "23035841 295 18259702298123061370",
                "23402539 116 18411132562954921871",
                "23521765 1 18341894095129154796",
                "23559900 14 18342451594800843385",
                "300161 21 18409726261691950963",
                "33532 11 10591770870214444172",
                "33684 2 18412544306115484088",
                "3545911 37 18410855460128168292",
                "42788 4 18410573985151464132",
                "4463277 17 18411136935110446016",
                "57583515 80 13901908912787454255",
                "8209 1 18272369771591962724"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 28522, 10, -2 },
                { 2082, 10, -2 },
                { 107, 10, -2 },
                { 59, 10, -2 },
                { 8, 10, -2 },
                { 23, 10, -2 },
                { 0, 10, 0 },
                { -43, 10, -1 },
                { 33, 10, -2 },
                { 1, 10, -2 },
                { 1, 10, -2 },
                { 0, 10, 0 },
                { -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 "2012.01.18"
              },
              value fval { 530114, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 1791, 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 "2012.02.08"
          },
          value ivec {
            1,
            115,
            149,
            31,
            44,
            75,
            13,
            126,
            173,
            34,
            27,
            163,
            56,
            120,
            119,
            74,
            148,
            4,
            121,
            157,
            162,
            19,
            11,
            67,
            7,
            100,
            71,
            146,
            136,
            55,
            32,
            117,
            137,
            82,
            58,
            63,
            169,
            113,
            116,
            110,
            130,
            46,
            29,
            10,
            112,
            20,
            95,
            144,
            30,
            109,
            61,
            97,
            158,
            9,
            81,
            153,
            104,
            26,
            49,
            101,
            66,
            72,
            140,
            68,
            70,
            129,
            57,
            8,
            69,
            164,
            94,
            167,
            60,
            99,
            159,
            3,
            2,
            87,
            54,
            123,
            80,
            48,
            165,
            86,
            93,
            14,
            143,
            40,
            96,
            59,
            73,
            18,
            16,
            150,
            154,
            50,
            12,
            118,
            64,
            65,
            147,
            142,
            88,
            155,
            156,
            132,
            127,
            78,
            85,
            89,
            145,
            22,
            125,
            35,
            39,
            41,
            105,
            103,
            92,
            77,
            98,
            122,
            21,
            133,
            139,
            5,
            76,
            151,
            42,
            91,
            51,
            108,
            160,
            36,
            102,
            23,
            25,
            90,
            83,
            152,
            171,
            138,
            172,
            134,
            53,
            79,
            43,
            166,
            107,
            47,
            161,
            28,
            52,
            15,
            114,
            38,
            128,
            106,
            168,
            141,
            111,
            37,
            45,
            17,
            124,
            131,
            24,
            33,
            62,
            84,
            6,
            170,
            135
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "10",
        "1 -0.43",
        "10 0.66",
        "11 0.66",
        "12 0.28",
        "13 0.28",
        "2 -0.43",
        "3 -0.57",
        "4 -0.57",
        "8 0.06",
        "9 0.06"
      }
    },
    {
      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 { 1, 10, 1 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "3",
        "1 3 acceptor",
        "1 4 acceptor",
        "5 5 6 7 8 9 hydrophobe"
      }
    }
  },
  count {
    heavy-atom 15,
    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 1
  }
}