PC-Compound ::= {
  id {
    id cid 4123910
  },
  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 {
      s,
      o,
      o,
      o,
      o,
      n,
      n,
      c,
      c,
      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,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      13,
      15,
      15,
      15,
      16,
      16,
      17,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      22,
      22,
      22,
      23,
      26,
      26,
      27,
      27,
      28,
      29,
      29,
      29
    },
    aid2 {
      13,
      14,
      12,
      19,
      24,
      29,
      24,
      25,
      10,
      14,
      15,
      14,
      25,
      9,
      11,
      30,
      31,
      12,
      32,
      33,
      13,
      16,
      17,
      34,
      35,
      36,
      37,
      18,
      24,
      38,
      39,
      20,
      40,
      41,
      42,
      43,
      21,
      44,
      23,
      26,
      21,
      45,
      46,
      23,
      25,
      27,
      47,
      28,
      48,
      28,
      49,
      50,
      51,
      52,
      53
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      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,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53
      },
      conformers {
        {
          x {
            { -24654, 10, -4 },
            { 30842, 10, -4 },
            { 168, 10, -3 },
            { 4418, 10, -4 },
            { -18938, 10, -4 },
            { -20023, 10, -4 },
            { -11508, 10, -4 },
            { 37854, 10, -4 },
            { 39683, 10, -4 },
            { -27224, 10, -4 },
            { 49372, 10, -4 },
            { 28469, 10, -4 },
            { -30655, 10, -4 },
            { -17646, 10, -4 },
            { -15785, 10, -4 },
            { -31101, 10, -4 },
            { 47761, 10, -4 },
            { -37763, 10, -4 },
            { 21657, 10, -4 },
            { -38278, 10, -4 },
            { -41585, 10, -4 },
            { 1114, 10, -4 },
            { 10526, 10, -4 },
            { -2135, 10, -4 },
            { -10796, 10, -4 },
            { 23376, 10, -4 },
            { 2835, 10, -4 },
            { 13965, 10, -4 },
            { 14538, 10, -4 },
            { 28366, 10, -4 },
            { 37288, 10, -4 },
            { 40092, 10, -4 },
            { 49306, 10, -4 },
            { 49847, 10, -4 },
            { 58899, 10, -4 },
            { 28415, 10, -4 },
            { 19011, 10, -4 },
            { -14944, 10, -4 },
            { -22875, 10, -4 },
            { -28663, 10, -4 },
            { 561, 10, -2 },
            { 38467, 10, -4 },
            { 47581, 10, -4 },
            { -40331, 10, -4 },
            { -41301, 10, -4 },
            { -47155, 10, -4 },
            { 9059, 10, -4 },
            { 32026, 10, -4 },
            { -4355, 10, -4 },
            { 15305, 10, -4 },
            { 16046, 10, -4 },
            { 2236, 10, -3 },
            { 15012, 10, -4 }
          },
          y {
            { 13458, 10, -4 },
            { 16132, 10, -4 },
            { -30723, 10, -4 },
            { -19369, 10, -4 },
            { 35955, 10, -4 },
            { -7556, 10, -4 },
            { 13928, 10, -4 },
            { -20698, 10, -4 },
            { -6147, 10, -4 },
            { -12403, 10, -4 },
            { -29433, 10, -4 },
            { 27, 10, -2 },
            { -2442, 10, -4 },
            { 6122, 10, -4 },
            { -167, 10, -2 },
            { -25537, 10, -4 },
            { -43865, 10, -4 },
            { -5239, 10, -4 },
            { 2548, 10, -3 },
            { -28509, 10, -4 },
            { -18428, 10, -4 },
            { 31324, 10, -4 },
            { 21742, 10, -4 },
            { -22166, 10, -4 },
            { 27328, 10, -4 },
            { 388, 10, -2 },
            { 44644, 10, -4 },
            { 48383, 10, -4 },
            { -36783, 10, -4 },
            { -24536, 10, -4 },
            { -21271, 10, -4 },
            { -5407, 10, -4 },
            { -2314, 10, -4 },
            { -29098, 10, -4 },
            { -25545, 10, -4 },
            { 2075, 10, -4 },
            { -959, 10, -4 },
            { -1121, 10, -3 },
            { -24865, 10, -4 },
            { -33663, 10, -4 },
            { -49934, 10, -4 },
            { -48164, 10, -4 },
            { -44568, 10, -4 },
            { 2558, 10, -4 },
            { -38757, 10, -4 },
            { -20921, 10, -4 },
            { 11506, 10, -4 },
            { 41771, 10, -4 },
            { 52293, 10, -4 },
            { 58753, 10, -4 },
            { -43878, 10, -4 },
            { -2915, 10, -3 },
            { -42216, 10, -4 }
          },
          z {
            { -6393, 10, -4 },
            { -9619, 10, -4 },
            { 25788, 10, -4 },
            { 5895, 10, -4 },
            { 16572, 10, -4 },
            { 8686, 10, -4 },
            { 16565, 10, -4 },
            { -6439, 10, -4 },
            { -10694, 10, -4 },
            { -2379, 10, -4 },
            { -11402, 10, -4 },
            { -5434, 10, -4 },
            { -11698, 10, -4 },
            { 8351, 10, -4 },
            { 19113, 10, -4 },
            { -4864, 10, -4 },
            { -6898, 10, -4 },
            { -23277, 10, -4 },
            { -5944, 10, -4 },
            { -16502, 10, -4 },
            { -25644, 10, -4 },
            { 5349, 10, -4 },
            { 1586, 10, -4 },
            { 15841, 10, -4 },
            { 13396, 10, -4 },
            { -9709, 10, -4 },
            { 1585, 10, -4 },
            { -5944, 10, -4 },
            { 24113, 10, -4 },
            { -10377, 10, -4 },
            { 4498, 10, -4 },
            { -21633, 10, -4 },
            { -7074, 10, -4 },
            { -22348, 10, -4 },
            { -7619, 10, -4 },
            { 552, 10, -3 },
            { -962, 10, -3 },
            { 28572, 10, -4 },
            { 20778, 10, -4 },
            { 1896, 10, -4 },
            { -10559, 10, -4 },
            { -10767, 10, -4 },
            { 4026, 10, -4 },
            { -30371, 10, -4 },
            { -18487, 10, -4 },
            { -34632, 10, -4 },
            { 4768, 10, -4 },
            { -15575, 10, -4 },
            { 4387, 10, -4 },
            { -8879, 10, -4 },
            { 32292, 10, -4 },
            { 24592, 10, -4 },
            { 14626, 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 "003EED0600000002"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 82086, 10, -3 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 4066, 10, -2 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value slist {
                "10483366 6 17907002986012886269",
                "10721379 63 17974250418732004471",
                "10764073 3 17830215409189942569",
                "10871710 139 17687468957696338880",
                "11227688 84 18124064414218468148",
                "11720765 8 18129077044379795613",
                "12156800 1 16546308946062394252",
                "12788726 201 17761479301559772055",
                "13383661 66 15825250861740344262",
                "13911987 19 17186171301294652917",
                "14114206 34 18115889416227128030",
                "14659021 117 18266455404880022230",
                "15420108 30 17190955852128787633",
                "19930381 70 18125443261228153655",
                "20775530 9 18273223010069195860",
                "21285901 2 17031069767564299251",
                "21344244 181 16684841321326266679",
                "238 59 17836640099547439093",
                "3388396 114 18336827503459046694",
                "46939830 39 16179795790487599350",
                "57527295 17 17772186672957928485",
                "57527585 103 17968957360522566938",
                "581034 39 17331942942619240266",
                "70251023 43 18341044224724141999",
                "9925002 15 17833523731765706313"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 56722, 10, -2 },
                { 79, 10, -1 },
                { 734, 10, -2 },
                { 231, 10, -2 },
                { 351, 10, -2 },
                { 399, 10, -2 },
                { 62, 10, -2 },
                { -932, 10, -2 },
                { -66, 10, -1 },
                { 647, 10, -2 },
                { 85, 10, -2 },
                { -16, 10, -1 },
                { -192, 10, -2 },
                { -15, 10, -1 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 1187144, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3227, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 12, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            2,
            57,
            94,
            71,
            89,
            64,
            74,
            60,
            63,
            62,
            69,
            79,
            30,
            14,
            33,
            75,
            101,
            4,
            18,
            49,
            91,
            87,
            26,
            9,
            86,
            92,
            55,
            67,
            59,
            27,
            5,
            76,
            24,
            82,
            96,
            12,
            35,
            47,
            52,
            68,
            29,
            23,
            80,
            46,
            45,
            65,
            44,
            58,
            93,
            98,
            11,
            85,
            21,
            6,
            83,
            37,
            90,
            78,
            19,
            28,
            22,
            73,
            16,
            61,
            41,
            17,
            100,
            3,
            7,
            25,
            50,
            70,
            32,
            10,
            88,
            8,
            54,
            43,
            53,
            77,
            38,
            31,
            36,
            56,
            66,
            34,
            97,
            1,
            95,
            51,
            81,
            48,
            39,
            40,
            84,
            99,
            42,
            15,
            13,
            72,
            20
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "33",
        "1 -0.24",
        "10 0.1",
        "12 0.28",
        "13 0.1",
        "14 0.64",
        "15 0.43",
        "16 -0.15",
        "18 -0.15",
        "19 0.08",
        "2 -0.36",
        "20 -0.15",
        "21 -0.15",
        "22 0.09",
        "23 -0.15",
        "24 0.66",
        "25 0.69",
        "26 -0.15",
        "27 -0.15",
        "28 -0.15",
        "29 0.28",
        "3 -0.43",
        "4 -0.57",
        "40 0.15",
        "44 0.15",
        "45 0.15",
        "46 0.15",
        "47 0.15",
        "48 0.15",
        "49 0.15",
        "5 -0.57",
        "50 0.15",
        "6 -0.52",
        "7 -0.66"
      }
    },
    {
      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 {
        "8",
        "1 17 hydrophobe",
        "1 2 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 7 donor",
        "5 1 6 10 13 14 rings",
        "6 10 13 16 18 20 21 rings",
        "6 19 22 23 26 27 28 rings"
      }
    }
  },
  count {
    heavy-atom 29,
    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
  }
}