PC-Compound ::= {
  id {
    id cid 54230132
  },
  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,
      54,
      55,
      56,
      57,
      58,
      59,
      60,
      61,
      62,
      63,
      64,
      65
    },
    element {
      o,
      o,
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      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,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      12,
      12,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      16,
      17,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      25,
      26,
      27,
      27,
      28,
      28,
      29,
      29,
      30,
      30,
      31,
      31,
      32,
      32,
      33,
      34,
      34,
      35,
      35,
      36
    },
    aid2 {
      11,
      21,
      13,
      14,
      53,
      7,
      8,
      12,
      6,
      7,
      9,
      8,
      10,
      11,
      13,
      14,
      37,
      38,
      16,
      39,
      40,
      15,
      17,
      41,
      18,
      42,
      43,
      17,
      44,
      45,
      46,
      47,
      48,
      19,
      20,
      22,
      23,
      24,
      49,
      25,
      50,
      51,
      27,
      28,
      26,
      52,
      26,
      54,
      29,
      30,
      55,
      31,
      56,
      32,
      57,
      34,
      58,
      35,
      59,
      33,
      60,
      33,
      61,
      62,
      36,
      63,
      36,
      64,
      65
    },
    order {
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      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,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65
      },
      conformers {
        {
          x {
            { 30461, 10, -4 },
            { -33295, 10, -4 },
            { 15676, 10, -4 },
            { -5545, 10, -4 },
            { 5409, 10, -4 },
            { -838, 10, -3 },
            { 7045, 10, -4 },
            { -1488, 10, -3 },
            { 16059, 10, -4 },
            { -1464, 10, -3 },
            { 18117, 10, -4 },
            { -7659, 10, -4 },
            { -28946, 10, -4 },
            { 24303, 10, -4 },
            { 161, 10, -2 },
            { -16068, 10, -4 },
            { 2811, 10, -4 },
            { -39323, 10, -4 },
            { -39449, 10, -4 },
            { -48991, 10, -4 },
            { 36327, 10, -4 },
            { -29527, 10, -4 },
            { -49242, 10, -4 },
            { -58784, 10, -4 },
            { 49606, 10, -4 },
            { -58909, 10, -4 },
            { -31912, 10, -4 },
            { -17596, 10, -4 },
            { 50383, 10, -4 },
            { 61172, 10, -4 },
            { -22367, 10, -4 },
            { -8052, 10, -4 },
            { -10438, 10, -4 },
            { 62725, 10, -4 },
            { 73517, 10, -4 },
            { 74292, 10, -4 },
            { 22749, 10, -4 },
            { 11752, 10, -4 },
            { -8575, 10, -4 },
            { -24437, 10, -4 },
            { -17732, 10, -4 },
            { 29436, 10, -4 },
            { 31765, 10, -4 },
            { 24286, 10, -4 },
            { -2274, 10, -3 },
            { -20341, 10, -4 },
            { -6484, 10, -4 },
            { 164, 10, -3 },
            { -49008, 10, -4 },
            { 37931, 10, -4 },
            { 29815, 10, -4 },
            { -49497, 10, -4 },
            { 21234, 10, -4 },
            { -66308, 10, -4 },
            { -66533, 10, -4 },
            { -41151, 10, -4 },
            { -15587, 10, -4 },
            { 41448, 10, -4 },
            { 60694, 10, -4 },
            { -24214, 10, -4 },
            { 1244, 10, -4 },
            { -2995, 10, -4 },
            { 63331, 10, -4 },
            { 82522, 10, -4 },
            { 83902, 10, -4 }
          },
          y {
            { -226, 10, -3 },
            { 5347, 10, -4 },
            { 38728, 10, -4 },
            { -2345, 10, -4 },
            { 14029, 10, -4 },
            { 17222, 10, -4 },
            { 1925, 10, -4 },
            { 7028, 10, -4 },
            { 22265, 10, -4 },
            { 29315, 10, -4 },
            { -6581, 10, -4 },
            { -14286, 10, -4 },
            { 6029, 10, -4 },
            { 30191, 10, -4 },
            { -1811, 10, -3 },
            { 28571, 10, -4 },
            { -22198, 10, -4 },
            { 5729, 10, -4 },
            { -424, 10, -3 },
            { 15782, 10, -4 },
            { -11576, 10, -4 },
            { -14812, 10, -4 },
            { -4157, 10, -4 },
            { 15867, 10, -4 },
            { -6291, 10, -4 },
            { 5898, 10, -4 },
            { -26659, 10, -4 },
            { -13138, 10, -4 },
            { 1669, 10, -4 },
            { -9337, 10, -4 },
            { -36832, 10, -4 },
            { -23308, 10, -4 },
            { -35156, 10, -4 },
            { 6582, 10, -4 },
            { -4425, 10, -4 },
            { 3534, 10, -4 },
            { 15967, 10, -4 },
            { 29455, 10, -4 },
            { 38108, 10, -4 },
            { 3128, 10, -3 },
            { -16841, 10, -4 },
            { 23571, 10, -4 },
            { 36342, 10, -4 },
            { -24708, 10, -4 },
            { 20404, 10, -4 },
            { 37905, 10, -4 },
            { 26956, 10, -4 },
            { -31524, 10, -4 },
            { 2362, 10, -3 },
            { -21336, 10, -4 },
            { -13197, 10, -4 },
            { -11844, 10, -4 },
            { 4362, 10, -3 },
            { 23698, 10, -4 },
            { 5966, 10, -4 },
            { -28119, 10, -4 },
            { -4013, 10, -4 },
            { 4114, 10, -4 },
            { -15508, 10, -4 },
            { -46047, 10, -4 },
            { -21997, 10, -4 },
            { -43065, 10, -4 },
            { 12781, 10, -4 },
            { -6793, 10, -4 },
            { 7361, 10, -4 }
          },
          z {
            { -8263, 10, -4 },
            { -24153, 10, -4 },
            { -14521, 10, -4 },
            { -13632, 10, -4 },
            { -2968, 10, -4 },
            { -3244, 10, -4 },
            { -9415, 10, -4 },
            { -9835, 10, -4 },
            { 3152, 10, -4 },
            { 2522, 10, -4 },
            { -12481, 10, -4 },
            { -20538, 10, -4 },
            { -12453, 10, -4 },
            { -7111, 10, -4 },
            { -19148, 10, -4 },
            { 17751, 10, -4 },
            { -2336, 10, -3 },
            { -1557, 10, -4 },
            { 8197, 10, -4 },
            { -1379, 10, -4 },
            { 648, 10, -4 },
            { 8265, 10, -4 },
            { 18129, 10, -4 },
            { 8554, 10, -4 },
            { 5219, 10, -4 },
            { 18308, 10, -4 },
            { 1299, 10, -4 },
            { 15295, 10, -4 },
            { 16645, 10, -4 },
            { -1958, 10, -4 },
            { 1363, 10, -4 },
            { 15359, 10, -4 },
            { 8393, 10, -4 },
            { 20897, 10, -4 },
            { 2293, 10, -4 },
            { 13722, 10, -4 },
            { 9111, 10, -4 },
            { 1019, 10, -3 },
            { 3, 10, -3 },
            { -1942, 10, -4 },
            { -23571, 10, -4 },
            { -14145, 10, -4 },
            { -1982, 10, -4 },
            { -21814, 10, -4 },
            { 20674, 10, -4 },
            { 21555, 10, -4 },
            { 22762, 10, -4 },
            { -28742, 10, -4 },
            { -891, 10, -3 },
            { -4109, 10, -4 },
            { 9351, 10, -4 },
            { 25819, 10, -4 },
            { -20824, 10, -4 },
            { 8696, 10, -4 },
            { 26043, 10, -4 },
            { -4248, 10, -4 },
            { 20851, 10, -4 },
            { 22327, 10, -4 },
            { -10891, 10, -4 },
            { -4078, 10, -4 },
            { 20819, 10, -4 },
            { 8426, 10, -4 },
            { 29795, 10, -4 },
            { -3297, 10, -4 },
            { 17032, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2011.09.13"
              },
              value sval "033B7C7400000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 106952, 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 { 55921, 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 {
                "10006869 2 18196082244906356826",
                "10290309 65 18189048690546179234",
                "10675989 125 16528603424621788893",
                "10906281 52 18270698492501156660",
                "10930396 42 18265029449424719288",
                "1100329 8 18335988639825175841",
                "12035758 1 18337404776763870539",
                "12422481 6 18342455989080017888",
                "12633257 1 18336275625308471123",
                "13140716 1 18270965763994333893",
                "13782708 43 15502363514393806696",
                "13811026 1 18341895173424831383",
                "14020679 6 18333729135109349706",
                "140371 6 18270134430256798036",
                "14705955 166 18059296453144608480",
                "14840074 17 18201995526067633772",
                "15183329 4 10592047960281986402",
                "15840311 113 16916239745571790953",
                "16110190 28 18337670918797232256",
                "18393751 57 18131633369974526846",
                "20764821 26 18264496242003387863",
                "22122407 14 16415479389361102154",
                "23559900 14 18127436508231688903",
                "3383291 50 18334580174400628163",
                "392239 28 18335131021298946906",
                "5265222 85 17822306699102486198",
                "7226269 152 18409730634147922169"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 71827, 10, -2 },
                { 1421, 10, -2 },
                { 376, 10, -2 },
                { 213, 10, -2 },
                { 2102, 10, -2 },
                { 3, 10, -2 },
                { -3, 10, -1 },
                { 208, 10, -2 },
                { 879, 10, -2 },
                { -198, 10, -2 },
                { -14, 10, -2 },
                { -18, 10, -2 },
                { -31, 10, -2 },
                { 46, 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 { 1589156, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3851, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2011.09.13"
          },
          value fval { 1, 10, 0 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            1,
            191,
            213,
            210,
            21,
            133,
            52,
            87,
            41,
            78,
            6,
            59,
            204,
            126,
            145,
            34,
            23,
            55,
            211,
            98,
            89,
            113,
            65,
            127,
            141,
            123,
            108,
            161,
            198,
            39,
            132,
            83,
            120,
            142,
            10,
            203,
            79,
            155,
            144,
            185,
            216,
            107,
            110,
            177,
            117,
            134,
            115,
            182,
            156,
            163,
            140,
            174,
            19,
            200,
            112,
            170,
            11,
            91,
            74,
            146,
            217,
            44,
            138,
            33,
            172,
            116,
            149,
            114,
            101,
            70,
            186,
            103,
            45,
            137,
            124,
            128,
            129,
            84,
            135,
            226,
            13,
            169,
            162,
            49,
            220,
            214,
            202,
            193,
            187,
            157,
            136,
            42,
            27,
            96,
            197,
            184,
            199,
            17,
            207,
            130,
            9,
            95,
            212,
            73,
            30,
            67,
            192,
            48,
            152,
            181,
            71,
            154,
            183,
            205,
            221,
            111,
            139,
            194,
            180,
            64,
            218,
            147,
            43,
            69,
            171,
            165,
            57,
            215,
            104,
            3,
            105,
            97,
            90,
            148,
            37,
            58,
            28,
            176,
            92,
            61,
            60,
            86,
            178,
            151,
            106,
            38,
            160,
            167,
            7,
            81,
            76,
            222,
            173,
            22,
            159,
            119,
            168,
            190,
            179,
            223,
            31,
            72,
            122,
            206,
            195,
            24,
            158,
            5,
            15,
            125,
            85,
            75,
            99,
            63,
            93,
            164,
            56,
            47,
            50,
            77,
            32,
            20,
            54,
            189,
            166,
            118,
            175,
            68,
            219,
            80,
            208,
            88,
            46,
            209,
            201,
            51,
            25,
            12,
            188,
            18,
            82,
            62,
            121,
            131,
            150,
            102,
            36,
            143,
            224,
            8,
            35,
            16,
            26,
            94,
            100,
            109,
            40,
            153,
            196,
            53,
            29,
            225,
            4,
            14,
            66,
            2
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "51",
        "1 -0.36",
        "10 0.18",
        "11 0.12",
        "12 -0.18",
        "13 0.57",
        "14 0.28",
        "15 -0.15",
        "17 -0.15",
        "18 0.09",
        "2 -0.57",
        "20 -0.15",
        "21 0.42",
        "23 -0.15",
        "24 -0.15",
        "25 -0.14",
        "26 -0.15",
        "27 -0.15",
        "28 -0.15",
        "29 -0.15",
        "3 -0.68",
        "30 -0.15",
        "31 -0.15",
        "32 -0.15",
        "33 -0.15",
        "34 -0.15",
        "35 -0.15",
        "36 -0.15",
        "4 0.33",
        "41 0.15",
        "44 0.15",
        "48 0.15",
        "49 0.15",
        "5 -0.18",
        "52 0.15",
        "53 0.4",
        "54 0.15",
        "55 0.15",
        "56 0.15",
        "57 0.15",
        "58 0.15",
        "59 0.15",
        "6 -0.18",
        "60 0.15",
        "61 0.15",
        "62 0.15",
        "63 0.15",
        "64 0.15",
        "65 0.15",
        "7 -0.2",
        "8 -0.24",
        "9 0.18"
      }
    },
    {
      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 { 9, 10, 0 }
    },
    {
      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 {
        "11",
        "1 1 acceptor",
        "1 16 hydrophobe",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 3 donor",
        "1 4 cation",
        "5 4 5 6 7 8 rings",
        "6 18 19 20 23 24 26 rings",
        "6 22 27 28 31 32 33 rings",
        "6 25 29 30 34 35 36 rings",
        "6 4 7 11 12 15 17 rings"
      }
    }
  },
  count {
    heavy-atom 36,
    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
  }
}