PC-Compound ::= {
  id {
    id cid 54645135
  },
  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,
      66
    },
    element {
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      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,
      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,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      18,
      18,
      20,
      20,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      25,
      26,
      26,
      27,
      27,
      28,
      28,
      29,
      29,
      31,
      31,
      32,
      32,
      34,
      34,
      34,
      35,
      35,
      35
    },
    aid2 {
      12,
      14,
      17,
      50,
      19,
      30,
      34,
      33,
      35,
      11,
      19,
      47,
      9,
      18,
      20,
      19,
      22,
      52,
      10,
      21,
      13,
      14,
      36,
      15,
      16,
      37,
      15,
      38,
      39,
      17,
      40,
      41,
      42,
      18,
      43,
      44,
      45,
      46,
      48,
      49,
      21,
      51,
      23,
      24,
      25,
      26,
      27,
      28,
      53,
      29,
      54,
      31,
      55,
      32,
      56,
      30,
      57,
      30,
      58,
      33,
      59,
      33,
      60,
      61,
      62,
      63,
      64,
      65,
      66
    },
    order {
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 11,
      above 6,
      top 14,
      bottom 13,
      below 36,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 12,
      above 1,
      top 16,
      bottom 15,
      below 37,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 1,
      top 17,
      bottom 11,
      below 40,
      parity counterclockwise,
      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,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66
      },
      conformers {
        {
          x {
            { 5501, 10, -4 },
            { 3168, 10, -4 },
            { 54718, 10, -4 },
            { 101182, 10, -4 },
            { -107214, 10, -4 },
            { 34308, 10, -4 },
            { -34668, 10, -4 },
            { 51492, 10, -4 },
            { -33813, 10, -4 },
            { -45689, 10, -4 },
            { 2749, 10, -3 },
            { -848, 10, -4 },
            { 21359, 10, -4 },
            { 16925, 10, -4 },
            { 8972, 10, -4 },
            { -12651, 10, -4 },
            { 12772, 10, -4 },
            { -22765, 10, -4 },
            { 47665, 10, -4 },
            { -47081, 10, -4 },
            { -53928, 10, -4 },
            { 64122, 10, -4 },
            { -67569, 10, -4 },
            { 66154, 10, -4 },
            { 74545, 10, -4 },
            { -73251, 10, -4 },
            { -75209, 10, -4 },
            { 78606, 10, -4 },
            { 86998, 10, -4 },
            { 89029, 10, -4 },
            { -86572, 10, -4 },
            { -8853, 10, -3 },
            { -94211, 10, -4 },
            { 11139, 10, -3 },
            { -112394, 10, -4 },
            { 35099, 10, -4 },
            { -4683, 10, -4 },
            { 18527, 10, -4 },
            { 28654, 10, -4 },
            { 21114, 10, -4 },
            { 12087, 10, -4 },
            { 4192, 10, -4 },
            { -912, 10, -3 },
            { -17581, 10, -4 },
            { 21398, 10, -4 },
            { 83, 10, -2 },
            { 28925, 10, -4 },
            { -18633, 10, -4 },
            { -26803, 10, -4 },
            { 736, 10, -4 },
            { -49727, 10, -4 },
            { 44404, 10, -4 },
            { 58116, 10, -4 },
            { 73734, 10, -4 },
            { -67534, 10, -4 },
            { -71001, 10, -4 },
            { 8013, 10, -3 },
            { 9466, 10, -3 },
            { -90349, 10, -4 },
            { -94436, 10, -4 },
            { 120367, 10, -4 },
            { 108739, 10, -4 },
            { 113956, 10, -4 },
            { -122851, 10, -4 },
            { -112365, 10, -4 },
            { -107199, 10, -4 }
          },
          y {
            { 18667, 10, -4 },
            { 44752, 10, -4 },
            { 16079, 10, -4 },
            { -28674, 10, -4 },
            { -16988, 10, -4 },
            { 11143, 10, -4 },
            { 4225, 10, -4 },
            { -3832, 10, -4 },
            { -7151, 10, -4 },
            { -13075, 10, -4 },
            { 23202, 10, -4 },
            { 17526, 10, -4 },
            { 21174, 10, -4 },
            { 27303, 10, -4 },
            { 12296, 10, -4 },
            { 8023, 10, -4 },
            { 41963, 10, -4 },
            { 13379, 10, -4 },
            { 8463, 10, -4 },
            { 59, 10, -2 },
            { -521, 10, -3 },
            { -10144, 10, -4 },
            { -8208, 10, -4 },
            { -22521, 10, -4 },
            { -3992, 10, -4 },
            { -3795, 10, -4 },
            { -15569, 10, -4 },
            { -28748, 10, -4 },
            { -1022, 10, -3 },
            { -22597, 10, -4 },
            { -6746, 10, -4 },
            { -18522, 10, -4 },
            { -1411, 10, -3 },
            { -21828, 10, -4 },
            { -12165, 10, -4 },
            { 31075, 10, -4 },
            { 27326, 10, -4 },
            { 3091, 10, -3 },
            { 16791, 10, -4 },
            { 25998, 10, -4 },
            { 2096, 10, -4 },
            { 11833, 10, -4 },
            { -1798, 10, -4 },
            { 6472, 10, -4 },
            { 48542, 10, -4 },
            { 44248, 10, -4 },
            { 4022, 10, -4 },
            { 14188, 10, -4 },
            { 23102, 10, -4 },
            { 54125, 10, -4 },
            { 14499, 10, -4 },
            { -8922, 10, -4 },
            { -27422, 10, -4 },
            { 557, 10, -3 },
            { 1865, 10, -4 },
            { -19083, 10, -4 },
            { -3839, 10, -3 },
            { -4898, 10, -4 },
            { -3036, 10, -4 },
            { -24254, 10, -4 },
            { -28086, 10, -4 },
            { -20667, 10, -4 },
            { -12278, 10, -4 },
            { -15356, 10, -4 },
            { -1219, 10, -4 },
            { -16633, 10, -4 }
          },
          z {
            { -6468, 10, -4 },
            { -15623, 10, -4 },
            { 8927, 10, -4 },
            { 246, 10, -4 },
            { 5905, 10, -4 },
            { -734, 10, -4 },
            { -6745, 10, -4 },
            { -3081, 10, -4 },
            { -1383, 10, -3 },
            { -13227, 10, -4 },
            { 3548, 10, -4 },
            { 6285, 10, -4 },
            { 17422, 10, -4 },
            { -685, 10, -3 },
            { 16753, 10, -4 },
            { 4693, 10, -4 },
            { -5615, 10, -4 },
            { -543, 10, -3 },
            { 2352, 10, -4 },
            { -1422, 10, -4 },
            { -5665, 10, -4 },
            { -2232, 10, -4 },
            { -2702, 10, -4 },
            { -8335, 10, -4 },
            { 4702, 10, -4 },
            { 9249, 10, -4 },
            { -11756, 10, -4 },
            { -7501, 10, -4 },
            { 5537, 10, -4 },
            { -565, 10, -4 },
            { 12145, 10, -4 },
            { -886, 10, -3 },
            { 3091, 10, -4 },
            { 7491, 10, -4 },
            { 18295, 10, -4 },
            { 4223, 10, -4 },
            { 9349, 10, -4 },
            { 21607, 10, -4 },
            { 24335, 10, -4 },
            { -16914, 10, -4 },
            { 14173, 10, -4 },
            { 26604, 10, -4 },
            { 1288, 10, -4 },
            { 14369, 10, -4 },
            { -709, 10, -3 },
            { 4095, 10, -4 },
            { -5576, 10, -4 },
            { -15542, 10, -4 },
            { -2408, 10, -4 },
            { -14741, 10, -4 },
            { 4575, 10, -4 },
            { -8302, 10, -4 },
            { -1377, 10, -3 },
            { 9675, 10, -4 },
            { 16564, 10, -4 },
            { -21147, 10, -4 },
            { -12274, 10, -4 },
            { 11074, 10, -4 },
            { 21612, 10, -4 },
            { -15955, 10, -4 },
            { 712, 10, -3 },
            { 18055, 10, -4 },
            { 278, 10, -3 },
            { 18887, 10, -4 },
            { 1868, 10, -3 },
            { 26839, 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 "0341D18F00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 99972, 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 { 60957, 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 {
                "10411042 1 18409165498484344060",
                "10625338 86 12607407667458211411",
                "10930396 42 14405182859689756299",
                "11135609 201 10303816462453084212",
                "11409948 8 18129928041848989810",
                "11411753 29 18261103080485991205",
                "11421887 21 11386364799884208502",
                "11421887 45 8502073116959940542",
                "11456790 92 17489313018709228699",
                "11607047 191 11671778261430937404",
                "11607047 74 18043255841701733204",
                "11672396 167 18342170125237958271",
                "12013929 2 18187078465690061053",
                "12047536 79 14044917918608296940",
                "12144603 126 17703228533273632096",
                "12539745 222 18131070385640599937",
                "13383665 225 14924488751577141247",
                "14202775 3 18262804094753829987",
                "14359421 15 17895189966175182770",
                "14675020 138 15626233437273790669",
                "15219723 13 18408609172383181195",
                "15320294 125 17489585675448116053",
                "15419008 145 17704079469695874097",
                "15538507 64 17488758762519305913",
                "1754911 235 12107507030788296491",
                "19301679 30 17274554126596407932",
                "20105231 36 18187648033655823147",
                "2026 5 18337951195235870486",
                "20766409 102 10881669197464638967",
                "20771845 65 18343020012855164464",
                "20982279 24 17822305625972462475",
                "21130935 74 18056193820757646019",
                "21792965 96 17677330503724174013",
                "22899556 105 18042120952327586962",
                "22899556 56 17345481384058750817",
                "24771293 8 10447920672613572704",
                "25242607 90 18343009004736926458",
                "25269216 80 17167577168583671413",
                "255183 451 18334011709524582300",
                "2851757 41 18341898446870737494",
                "3918712 181 9079116648356883350",
                "439807 62 18342176682982391206",
                "4403749 210 10519691324414277917",
                "44389302 135 17632296765532394198",
                "5372103 7 9439402436724086052",
                "54039377 194 18410573976561516565",
                "54583773 228 11097861809451860177",
                "5719381 82 18409164398787534698",
                "57527295 17 17314221160147050496",
                "57828716 42 18411420602208684166",
                "6201320 215 17775293721694890353",
                "9937071 3 18409728482290296331",
                "9980921 7 9727628406814501483"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 66603, 10, -2 },
                { 421, 10, -1 },
                { 395, 10, -2 },
                { 135, 10, -2 },
                { 1705, 10, -2 },
                { 335, 10, -2 },
                { -23, 10, -2 },
                { -5314, 10, -2 },
                { -985, 10, -2 },
                { -689, 10, -2 },
                { 119, 10, -2 },
                { 178, 10, -2 },
                { 24, 10, -2 },
                { 58, 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 { 1412823, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3706, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2011.09.13"
          },
          value fval { 12, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            1,
            28,
            33,
            17,
            14,
            31,
            8,
            12,
            7,
            29,
            34,
            27,
            37,
            26,
            20,
            36,
            13,
            16,
            22,
            25,
            19,
            4,
            21,
            6,
            24,
            18,
            30,
            23,
            11,
            35,
            3,
            15,
            10,
            32,
            2,
            5,
            9
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "44",
        "1 -0.56",
        "10 -0.23",
        "11 0.3",
        "12 0.28",
        "14 0.28",
        "17 0.28",
        "18 0.26",
        "19 0.69",
        "2 -0.68",
        "20 -0.3",
        "21 0.17",
        "22 0.12",
        "23 0.05",
        "24 -0.15",
        "25 -0.15",
        "26 -0.15",
        "27 -0.15",
        "28 -0.15",
        "29 -0.15",
        "3 -0.57",
        "30 0.08",
        "31 -0.15",
        "32 -0.15",
        "33 0.08",
        "34 0.28",
        "35 0.28",
        "4 -0.36",
        "47 0.37",
        "5 -0.36",
        "50 0.4",
        "51 0.15",
        "52 0.37",
        "53 0.15",
        "54 0.15",
        "55 0.15",
        "56 0.15",
        "57 0.15",
        "58 0.15",
        "59 0.15",
        "6 -0.73",
        "60 0.15",
        "7 0.31",
        "8 -0.55",
        "9 -0.42"
      }
    },
    {
      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 { 122, 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 {
        "12",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 2 donor",
        "1 3 acceptor",
        "1 4 acceptor",
        "1 5 acceptor",
        "1 6 donor",
        "1 8 donor",
        "5 7 9 10 20 21 rings",
        "6 1 11 12 13 14 15 rings",
        "6 22 24 25 28 29 30 rings",
        "6 23 26 27 31 32 33 rings"
      }
    }
  },
  count {
    heavy-atom 35,
    atom-chiral 3,
    atom-chiral-def 3,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 3
  }
}