PC-Compound ::= {
  id {
    id cid 69693021
  },
  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
    },
    element {
      s,
      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,
      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,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      16,
      16,
      17,
      17,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      23,
      23,
      23,
      24,
      24,
      25,
      25,
      26,
      26,
      27,
      27,
      28,
      28,
      29
    },
    aid2 {
      9,
      13,
      18,
      23,
      15,
      45,
      15,
      9,
      14,
      7,
      8,
      9,
      30,
      10,
      31,
      32,
      15,
      33,
      34,
      11,
      12,
      16,
      35,
      17,
      36,
      14,
      19,
      20,
      18,
      37,
      18,
      38,
      21,
      39,
      22,
      40,
      22,
      41,
      42,
      24,
      43,
      44,
      25,
      26,
      27,
      46,
      28,
      47,
      29,
      48,
      29,
      49,
      50
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 6,
      above 7,
      top 8,
      bottom 9,
      below 30,
      parity any,
      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
      },
      conformers {
        {
          x {
            { 41532, 10, -4 },
            { -32889, 10, -4 },
            { 36734, 10, -4 },
            { 52446, 10, -4 },
            { 25342, 10, -4 },
            { 30793, 10, -4 },
            { 20035, 10, -4 },
            { 29623, 10, -4 },
            { 31687, 10, -4 },
            { 5906, 10, -4 },
            { 382, 10, -4 },
            { -1608, 10, -4 },
            { 3711, 10, -3 },
            { 28353, 10, -4 },
            { 40841, 10, -4 },
            { -12656, 10, -4 },
            { -14646, 10, -4 },
            { -20171, 10, -4 },
            { 41102, 10, -4 },
            { 23431, 10, -4 },
            { 36086, 10, -4 },
            { 27365, 10, -4 },
            { -37912, 10, -4 },
            { -51855, 10, -4 },
            { -62761, 10, -4 },
            { -53909, 10, -4 },
            { -7572, 10, -3 },
            { -66868, 10, -4 },
            { -77774, 10, -4 },
            { 40407, 10, -4 },
            { 2212, 10, -3 },
            { 2075, 10, -3 },
            { 29385, 10, -4 },
            { 20261, 10, -4 },
            { 6105, 10, -4 },
            { 2563, 10, -4 },
            { -16293, 10, -4 },
            { -20453, 10, -4 },
            { 47908, 10, -4 },
            { 16611, 10, -4 },
            { 3905, 10, -3 },
            { 23564, 10, -4 },
            { -38198, 10, -4 },
            { -31715, 10, -4 },
            { 44122, 10, -4 },
            { -61292, 10, -4 },
            { -45497, 10, -4 },
            { -84211, 10, -4 },
            { -68469, 10, -4 },
            { -87863, 10, -4 }
          },
          y {
            { 5705, 10, -4 },
            { -9473, 10, -4 },
            { -21122, 10, -4 },
            { -19812, 10, -4 },
            { 3968, 10, -4 },
            { -18212, 10, -4 },
            { -22844, 10, -4 },
            { -24974, 10, -4 },
            { -3053, 10, -4 },
            { -1928, 10, -3 },
            { -7114, 10, -4 },
            { -2815, 10, -3 },
            { 20362, 10, -4 },
            { 17418, 10, -4 },
            { -21695, 10, -4 },
            { -3819, 10, -4 },
            { -24857, 10, -4 },
            { -1269, 10, -3 },
            { 33517, 10, -4 },
            { 28035, 10, -4 },
            { 43838, 10, -4 },
            { 41156, 10, -4 },
            { 3124, 10, -4 },
            { 4959, 10, -4 },
            { 546, 10, -4 },
            { 11075, 10, -4 },
            { 2249, 10, -4 },
            { 12778, 10, -4 },
            { 8365, 10, -4 },
            { -216, 10, -2 },
            { -18547, 10, -4 },
            { -33719, 10, -4 },
            { -35875, 10, -4 },
            { -21921, 10, -4 },
            { -133, 10, -4 },
            { -37672, 10, -4 },
            { 5779, 10, -4 },
            { -31806, 10, -4 },
            { 35686, 10, -4 },
            { 26051, 10, -4 },
            { 54093, 10, -4 },
            { 49312, 10, -4 },
            { 3554, 10, -4 },
            { 11365, 10, -4 },
            { -19017, 10, -4 },
            { -4257, 10, -4 },
            { 14535, 10, -4 },
            { -1192, 10, -4 },
            { 17534, 10, -4 },
            { 9689, 10, -4 }
          },
          z {
            { -15657, 10, -4 },
            { -12, 10, -2 },
            { 30231, 10, -4 },
            { 13908, 10, -4 },
            { 4345, 10, -4 },
            { -6088, 10, -4 },
            { -16235, 10, -4 },
            { 7717, 10, -4 },
            { -4752, 10, -4 },
            { -12223, 10, -4 },
            { -16228, 10, -4 },
            { -4514, 10, -4 },
            { -7725, 10, -4 },
            { 2769, 10, -4 },
            { 17317, 10, -4 },
            { -12528, 10, -4 },
            { -812, 10, -4 },
            { -482, 10, -3 },
            { -10583, 10, -4 },
            { 10666, 10, -4 },
            { -2616, 10, -4 },
            { 7876, 10, -4 },
            { -5639, 10, -4 },
            { -406, 10, -4 },
            { -7901, 10, -4 },
            { 1196, 10, -3 },
            { -3029, 10, -4 },
            { 16832, 10, -4 },
            { 9336, 10, -4 },
            { -10245, 10, -4 },
            { -26124, 10, -4 },
            { -17575, 10, -4 },
            { 6602, 10, -4 },
            { 12543, 10, -4 },
            { -2228, 10, -3 },
            { -1347, 10, -4 },
            { -16026, 10, -4 },
            { 5191, 10, -4 },
            { -18759, 10, -4 },
            { 18886, 10, -4 },
            { -4659, 10, -4 },
            { 13966, 10, -4 },
            { -16608, 10, -4 },
            { -186, 10, -3 },
            { 36331, 10, -4 },
            { -17539, 10, -4 },
            { 17908, 10, -4 },
            { -8862, 10, -4 },
            { 26464, 10, -4 },
            { 13131, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.05.21"
              },
              value sval "04276E5D00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 740654, 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 { 45803, 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 {
                "10162869 55 18272072895822703111",
                "10165383 225 18113909294770276580",
                "10483366 6 18129123190193524956",
                "10675989 125 18271249442559351616",
                "1200032 147 18336837501731272864",
                "12522641 24 17968093080559583499",
                "12633257 1 18410002221936240270",
                "12925494 130 18268432519580113973",
                "13540713 5 18197199546220354910",
                "13560911 43 18336548226788114913",
                "13878862 14 18263342777313087781",
                "13944108 23 18270413710452895340",
                "14251764 75 18195251237296146373",
                "14849402 71 18412268315390030484",
                "14955137 171 18410003335456545322",
                "15238133 3 18201717353894542858",
                "15475509 35 16733260145162823930",
                "21641784 216 15051464760910291539",
                "21987483 16 18114747157323326075",
                "22122407 14 18341626927189628593",
                "23559900 14 18201728322819505070",
                "249057 25 18058712690053769007",
                "3411729 13 18337674217068131444",
                "3552219 110 17896031050490793034",
                "397830 11 18336563702599527427",
                "5104073 3 18334016125109372659",
                "513532 50 15841551855844661390",
                "5252454 2 18190455146485378340",
                "53794403 172 18341902925872280461",
                "57359948 33 11527951123647024291",
                "57527295 17 18122349249621492166",
                "58260988 114 16815148288931221706",
                "58260988 587 16588604079888183646",
                "5951187 136 18059873777868292084",
                "60111433 81 16844426375605563233",
                "6371009 1 18271799078472078305",
                "6703917 75 17319309992703430468",
                "9849439 229 17984972945677051440",
                "9896288 288 17686904225880388690"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 57807, 10, -2 },
                { 1686, 10, -2 },
                { 463, 10, -2 },
                { 18, 10, -1 },
                { 4082, 10, -2 },
                { 369, 10, -2 },
                { -88, 10, -2 },
                { 812, 10, -2 },
                { -45, 10, -1 },
                { -884, 10, -2 },
                { -69, 10, -2 },
                { -161, 10, -2 },
                { -82, 10, -2 },
                { -282, 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 { 1244349, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3187, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2012.05.21"
          },
          value fval { 1, 10, 0 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.05.21"
          },
          value ivec {
            1,
            145,
            151,
            92,
            143,
            186,
            111,
            159,
            37,
            11,
            115,
            5,
            15,
            44,
            130,
            70,
            154,
            164,
            174,
            184,
            182,
            94,
            38,
            77,
            36,
            170,
            51,
            192,
            138,
            103,
            105,
            8,
            172,
            13,
            187,
            152,
            144,
            40,
            183,
            81,
            69,
            48,
            47,
            176,
            190,
            64,
            175,
            148,
            31,
            49,
            110,
            28,
            76,
            171,
            179,
            124,
            102,
            60,
            173,
            3,
            123,
            17,
            27,
            132,
            135,
            157,
            14,
            74,
            117,
            125,
            191,
            12,
            4,
            41,
            194,
            104,
            23,
            67,
            160,
            45,
            71,
            80,
            98,
            73,
            22,
            118,
            30,
            109,
            156,
            29,
            178,
            61,
            56,
            100,
            131,
            57,
            161,
            142,
            18,
            10,
            101,
            169,
            134,
            55,
            35,
            189,
            113,
            177,
            129,
            163,
            165,
            121,
            116,
            141,
            54,
            62,
            180,
            87,
            24,
            155,
            114,
            166,
            63,
            50,
            140,
            150,
            65,
            181,
            158,
            96,
            68,
            88,
            33,
            193,
            149,
            42,
            82,
            19,
            147,
            20,
            43,
            122,
            85,
            78,
            153,
            26,
            97,
            52,
            139,
            84,
            83,
            86,
            137,
            58,
            146,
            89,
            2,
            95,
            133,
            136,
            188,
            185,
            128,
            39,
            46,
            91,
            162,
            66,
            106,
            75,
            126,
            99,
            21,
            127,
            108,
            32,
            168,
            16,
            107,
            7,
            90,
            79,
            9,
            167,
            119,
            59,
            93,
            6,
            25,
            53,
            112,
            72,
            120,
            34
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "43",
        "1 -0.08",
        "10 -0.14",
        "11 -0.15",
        "12 -0.15",
        "13 0.04",
        "14 0.23",
        "15 0.66",
        "16 -0.15",
        "17 -0.15",
        "18 0.08",
        "19 -0.15",
        "2 -0.36",
        "20 -0.15",
        "21 -0.15",
        "22 -0.15",
        "23 0.42",
        "24 -0.14",
        "25 -0.15",
        "26 -0.15",
        "27 -0.15",
        "28 -0.15",
        "29 -0.15",
        "3 -0.65",
        "35 0.15",
        "36 0.15",
        "37 0.15",
        "38 0.15",
        "39 0.15",
        "4 -0.57",
        "40 0.15",
        "41 0.15",
        "42 0.15",
        "45 0.5",
        "46 0.15",
        "47 0.15",
        "48 0.15",
        "49 0.15",
        "5 -0.57",
        "50 0.15",
        "6 0.18",
        "7 0.14",
        "8 0.06",
        "9 0.2"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.05.21"
      },
      value fval { 8, 10, 0 }
    },
    {
      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 2 acceptor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "3 3 4 15 anion",
        "5 1 5 9 13 14 rings",
        "6 10 11 12 16 17 18 rings",
        "6 13 14 19 20 21 22 rings",
        "6 24 25 26 27 28 29 rings"
      }
    }
  },
  count {
    heavy-atom 29,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}