PC-Compound ::= {
  id {
    id cid 4858664
  },
  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
    },
    element {
      s,
      o,
      o,
      n,
      n,
      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,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      18,
      19,
      19,
      20,
      20,
      21,
      22,
      22,
      22,
      23,
      23,
      23,
      24,
      24,
      25,
      25,
      26,
      27,
      28,
      28,
      29,
      29,
      30
    },
    aid2 {
      26,
      30,
      9,
      21,
      11,
      12,
      13,
      7,
      21,
      34,
      9,
      14,
      39,
      8,
      9,
      31,
      10,
      32,
      33,
      19,
      20,
      15,
      16,
      22,
      35,
      36,
      23,
      37,
      38,
      17,
      18,
      17,
      40,
      18,
      41,
      42,
      43,
      24,
      44,
      25,
      45,
      26,
      46,
      47,
      48,
      49,
      50,
      51,
      27,
      52,
      27,
      53,
      28,
      54,
      29,
      55,
      30,
      56,
      57
    },
    order {
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 7,
      above 5,
      top 8,
      bottom 9,
      below 31,
      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,
        51,
        52,
        53,
        54,
        55,
        56,
        57
      },
      conformers {
        {
          x {
            { 40193, 10, -4 },
            { -634, 10, -4 },
            { 21298, 10, -4 },
            { -64234, 10, -4 },
            { 2411, 10, -3 },
            { -8746, 10, -4 },
            { 15029, 10, -4 },
            { 19163, 10, -4 },
            { 1072, 10, -4 },
            { 30815, 10, -4 },
            { -50294, 10, -4 },
            { -73089, 10, -4 },
            { -69871, 10, -4 },
            { -22725, 10, -4 },
            { -41854, 10, -4 },
            { -44949, 10, -4 },
            { -28069, 10, -4 },
            { -31166, 10, -4 },
            { 43861, 10, -4 },
            { 28542, 10, -4 },
            { 26674, 10, -4 },
            { -75673, 10, -4 },
            { -6869, 10, -3 },
            { 54632, 10, -4 },
            { 39315, 10, -4 },
            { 36412, 10, -4 },
            { 5236, 10, -3 },
            { 43384, 10, -4 },
            { 51946, 10, -4 },
            { 51191, 10, -4 },
            { 15139, 10, -4 },
            { 21497, 10, -4 },
            { 10667, 10, -4 },
            { 28233, 10, -4 },
            { -82733, 10, -4 },
            { -69445, 10, -4 },
            { -80532, 10, -4 },
            { -65544, 10, -4 },
            { -5712, 10, -4 },
            { -4537, 10, -3 },
            { -50937, 10, -4 },
            { -22181, 10, -4 },
            { -2712, 10, -3 },
            { 4577, 10, -3 },
            { 18426, 10, -4 },
            { -80135, 10, -4 },
            { -66594, 10, -4 },
            { -82671, 10, -4 },
            { -73832, 10, -4 },
            { -58324, 10, -4 },
            { -7332, 10, -3 },
            { 64789, 10, -4 },
            { 37546, 10, -4 },
            { 60747, 10, -4 },
            { 42602, 10, -4 },
            { 58337, 10, -4 },
            { 56572, 10, -4 }
          },
          y {
            { -37239, 10, -4 },
            { -8348, 10, -4 },
            { -14095, 10, -4 },
            { -2071, 10, -4 },
            { -5939, 10, -4 },
            { 6305, 10, -4 },
            { 5149, 10, -4 },
            { 16865, 10, -4 },
            { -22, 10, -4 },
            { 24771, 10, -4 },
            { 3, 10, -3 },
            { 5454, 10, -4 },
            { -11882, 10, -4 },
            { 4188, 10, -4 },
            { -7262, 10, -4 },
            { 9399, 10, -4 },
            { -5182, 10, -4 },
            { 11478, 10, -4 },
            { 21187, 10, -4 },
            { 35661, 10, -4 },
            { -15044, 10, -4 },
            { 19205, 10, -4 },
            { -25778, 10, -4 },
            { 28493, 10, -4 },
            { 42968, 10, -4 },
            { -25603, 10, -4 },
            { 39383, 10, -4 },
            { -27759, 10, -4 },
            { -39111, 10, -4 },
            { -45201, 10, -4 },
            { 8191, 10, -4 },
            { 13373, 10, -4 },
            { 23713, 10, -4 },
            { -7287, 10, -4 },
            { 273, 10, -4 },
            { 6022, 10, -4 },
            { -977, 10, -3 },
            { -11361, 10, -4 },
            { 13307, 10, -4 },
            { -14667, 10, -4 },
            { 15361, 10, -4 },
            { -11218, 10, -4 },
            { 18803, 10, -4 },
            { 12729, 10, -4 },
            { 38535, 10, -4 },
            { 18419, 10, -4 },
            { 25223, 10, -4 },
            { 24728, 10, -4 },
            { -2633, 10, -3 },
            { -28847, 10, -4 },
            { -33123, 10, -4 },
            { 25702, 10, -4 },
            { 51442, 10, -4 },
            { 45069, 10, -4 },
            { -21655, 10, -4 },
            { -42632, 10, -4 },
            { -53944, 10, -4 }
          },
          z {
            { -15412, 10, -4 },
            { 14464, 10, -4 },
            { -17592, 10, -4 },
            { -99, 10, -4 },
            { 37, 10, -2 },
            { -1973, 10, -4 },
            { 2042, 10, -4 },
            { 1103, 10, -3 },
            { 5597, 10, -4 },
            { 5606, 10, -4 },
            { -573, 10, -4 },
            { -876, 10, -3 },
            { 8958, 10, -4 },
            { -1506, 10, -4 },
            { 7805, 10, -4 },
            { -9418, 10, -4 },
            { 7338, 10, -4 },
            { -9884, 10, -4 },
            { 9004, 10, -4 },
            { -2809, 10, -4 },
            { -6543, 10, -4 },
            { -291, 10, -3 },
            { 2998, 10, -4 },
            { 3988, 10, -4 },
            { -7825, 10, -4 },
            { -3431, 10, -4 },
            { -4425, 10, -4 },
            { 8252, 10, -4 },
            { 7356, 10, -4 },
            { -4977, 10, -4 },
            { -8499, 10, -4 },
            { 21182, 10, -4 },
            { 12312, 10, -4 },
            { 1287, 10, -3 },
            { -9597, 10, -4 },
            { -19079, 10, -4 },
            { 10518, 10, -4 },
            { 19011, 10, -4 },
            { -8706, 10, -4 },
            { 14903, 10, -4 },
            { -1621, 10, -3 },
            { 141, 10, -2 },
            { -16822, 10, -4 },
            { 15554, 10, -4 },
            { -5551, 10, -4 },
            { 7066, 10, -4 },
            { -1958, 10, -4 },
            { -9267, 10, -4 },
            { -6662, 10, -4 },
            { 1361, 10, -4 },
            { 9667, 10, -4 },
            { 6633, 10, -4 },
            { -14383, 10, -4 },
            { -8333, 10, -4 },
            { 17152, 10, -4 },
            { 15349, 10, -4 },
            { -8358, 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 "004A232800000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 85091, 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 { 40596, 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 {
                "10050765 1 18338800018360258721",
                "10190108 129 17765155359916713887",
                "10369192 42 18117276080599837500",
                "10411042 1 18122905327273980082",
                "10554248 39 18340189835654402589",
                "10721379 63 18342749515914237884",
                "10835480 77 18408599284640016581",
                "11135926 11 18269543000369683212",
                "11621639 148 18341324523734745682",
                "11719270 70 18340764957460724992",
                "12730499 353 18340209703603342760",
                "133893 2 18198928975616823072",
                "13533116 47 18272647944065766889",
                "13540713 4 18041575731424085739",
                "13540713 5 17844548642068471824",
                "1361 4 18268147738154656627",
                "13782708 43 18334016060637468211",
                "13955234 65 18343015627529076552",
                "13968360 50 18340488988763982392",
                "14118638 360 18200598120293622491",
                "14150023 79 18334859480655489890",
                "14675020 138 18058436772981394224",
                "15183329 4 16299245496530766722",
                "15347591 1 18411419519248697369",
                "15439362 3 18410009970769236200",
                "16990366 60 18189329070659833402",
                "16991971 28 18129111035236292582",
                "18335252 98 18265617757645595579",
                "19315958 150 18336835294824821963",
                "21049683 271 18337115575758095028",
                "21792938 169 18340470258169323246",
                "23081809 10 17704353269655320049",
                "23559900 14 18334574621017573291",
                "244849 19 17896057549009188394",
                "24771750 20 18263092162230072180",
                "249057 25 17632016343666189657",
                "249999 5 18412261766282309240",
                "255183 451 18199470966040272894",
                "32027 91 18336829689254619099",
                "3411729 13 18335697282556212584",
                "4073 2 18260831557411845491",
                "4144715 1 18333453123753474129",
                "44317340 157 18408608058962452589",
                "46194498 28 18409163294737924364",
                "5219985 13 17976540838781410588",
                "5265222 85 17831871518214503572",
                "5385378 56 18341894130127508840",
                "6679774 75 18262502820019563746",
                "6695519 79 17767421435989987546",
                "9831232 110 18409164372854434323",
                "9962374 69 18272073990559770103"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 59455, 10, -2 },
                { 1995, 10, -2 },
                { 597, 10, -2 },
                { 12, 10, -1 },
                { 3768, 10, -2 },
                { 78, 10, -2 },
                { -15, 10, -2 },
                { 275, 10, -2 },
                { -74, 10, -2 },
                { -1703, 10, -2 },
                { -111, 10, -2 },
                { -41, 10, -2 },
                { 39, 10, -2 },
                { 171, 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 { 124345, 10, -2 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3366, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 1, 10, 0 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            1,
            38,
            17,
            9,
            32,
            39,
            30,
            46,
            33,
            44,
            24,
            22,
            41,
            15,
            28,
            43,
            45,
            40,
            26,
            36,
            49,
            10,
            35,
            16,
            3,
            48,
            47,
            19,
            21,
            12,
            8,
            6,
            14,
            29,
            4,
            37,
            50,
            20,
            18,
            2,
            25,
            5,
            34,
            13,
            7,
            11,
            23,
            27,
            42,
            31
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "42",
        "1 -0.08",
        "10 -0.14",
        "11 0.1",
        "12 0.37",
        "13 0.37",
        "14 0.12",
        "15 -0.15",
        "16 -0.15",
        "17 -0.15",
        "18 -0.15",
        "19 -0.15",
        "2 -0.57",
        "20 -0.15",
        "21 0.71",
        "24 -0.15",
        "25 -0.15",
        "26 -0.05",
        "27 -0.15",
        "28 -0.15",
        "29 -0.15",
        "3 -0.57",
        "30 -0.11",
        "34 0.37",
        "39 0.37",
        "4 -0.84",
        "40 0.15",
        "41 0.15",
        "42 0.15",
        "43 0.15",
        "44 0.15",
        "45 0.15",
        "5 -0.73",
        "52 0.15",
        "53 0.15",
        "54 0.15",
        "55 0.15",
        "56 0.15",
        "57 0.15",
        "6 -0.55",
        "7 0.36",
        "8 0.14",
        "9 0.57"
      }
    },
    {
      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 { 11, 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 {
        "8",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 cation",
        "1 5 donor",
        "1 6 donor",
        "5 1 26 28 29 30 rings",
        "6 10 19 20 24 25 27 rings",
        "6 11 14 15 16 17 18 rings"
      }
    }
  },
  count {
    heavy-atom 30,
    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 4
  }
}