PC-Compound ::= {
  id {
    id cid 46948697
  },
  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
    },
    element {
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      4,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      12,
      12,
      13,
      13,
      14,
      16,
      16,
      17,
      17,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      22,
      22,
      23,
      23,
      24,
      25,
      26,
      27,
      27,
      27
    },
    aid2 {
      7,
      11,
      15,
      25,
      15,
      16,
      32,
      18,
      26,
      7,
      8,
      10,
      9,
      11,
      12,
      13,
      15,
      14,
      28,
      29,
      17,
      18,
      14,
      30,
      31,
      19,
      21,
      23,
      33,
      34,
      20,
      35,
      22,
      25,
      24,
      36,
      24,
      37,
      26,
      39,
      38,
      27,
      40,
      41,
      42,
      43
    },
    order {
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      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
      },
      conformers {
        {
          x {
            { 6645, 10, -4 },
            { -17379, 10, -4 },
            { -65421, 10, -4 },
            { -1785, 10, -3 },
            { 59991, 10, -4 },
            { 24584, 10, -4 },
            { 10853, 10, -4 },
            { 28869, 10, -4 },
            { 2736, 10, -4 },
            { 30784, 10, -4 },
            { 17625, 10, -4 },
            { 41902, 10, -4 },
            { 911, 10, -3 },
            { 2288, 10, -3 },
            { -1155, 10, -3 },
            { -31563, 10, -4 },
            { 49087, 10, -4 },
            { 47747, 10, -4 },
            { -35908, 10, -4 },
            { -49413, 10, -4 },
            { -40722, 10, -4 },
            { -58574, 10, -4 },
            { 61717, 10, -4 },
            { -54229, 10, -4 },
            { -53947, 10, -4 },
            { 66674, 10, -4 },
            { -44649, 10, -4 },
            { 41474, 10, -4 },
            { 15784, 10, -4 },
            { 3385, 10, -4 },
            { 27552, 10, -4 },
            { -12025, 10, -4 },
            { 44994, 10, -4 },
            { 42712, 10, -4 },
            { -28676, 10, -4 },
            { -38134, 10, -4 },
            { -69129, 10, -4 },
            { -61369, 10, -4 },
            { 67496, 10, -4 },
            { 76475, 10, -4 },
            { -50651, 10, -4 },
            { -37966, 10, -4 },
            { -38869, 10, -4 }
          },
          y {
            { 2635, 10, -4 },
            { -30854, 10, -4 },
            { 26986, 10, -4 },
            { -8215, 10, -4 },
            { 20881, 10, -4 },
            { -9665, 10, -4 },
            { -9732, 10, -4 },
            { 3595, 10, -4 },
            { -20954, 10, -4 },
            { -21601, 10, -4 },
            { 10632, 10, -4 },
            { 9511, 10, -4 },
            { -32712, 10, -4 },
            { -33057, 10, -4 },
            { -20531, 10, -4 },
            { -4898, 10, -4 },
            { 9768, 10, -4 },
            { 15151, 10, -4 },
            { 8041, 10, -4 },
            { 11301, 10, -4 },
            { -14579, 10, -4 },
            { 162, 10, -3 },
            { 15576, 10, -4 },
            { -11319, 10, -4 },
            { 24791, 10, -4 },
            { 20945, 10, -4 },
            { 36683, 10, -4 },
            { -22057, 10, -4 },
            { 20876, 10, -4 },
            { -41848, 10, -4 },
            { -42348, 10, -4 },
            { -527, 10, -4 },
            { 5522, 10, -4 },
            { 15255, 10, -4 },
            { 15452, 10, -4 },
            { -24791, 10, -4 },
            { 3984, 10, -4 },
            { -18847, 10, -4 },
            { 15896, 10, -4 },
            { 25591, 10, -4 },
            { 45522, 10, -4 },
            { 34899, 10, -4 },
            { 38508, 10, -4 }
          },
          z {
            { 4799, 10, -4 },
            { 556, 10, -3 },
            { -8313, 10, -4 },
            { -594, 10, -4 },
            { 12099, 10, -4 },
            { -1303, 10, -4 },
            { 922, 10, -4 },
            { 1418, 10, -4 },
            { -646, 10, -4 },
            { -5393, 10, -4 },
            { 5068, 10, -4 },
            { 784, 10, -4 },
            { -4719, 10, -4 },
            { -7056, 10, -4 },
            { 1795, 10, -4 },
            { 669, 10, -4 },
            { -11117, 10, -4 },
            { 12011, 10, -4 },
            { -2201, 10, -4 },
            { -956, 10, -4 },
            { 4786, 10, -4 },
            { 3161, 10, -4 },
            { -11425, 10, -4 },
            { 6032, 10, -4 },
            { -3945, 10, -4 },
            { 348, 10, -4 },
            { -1783, 10, -4 },
            { -7247, 10, -4 },
            { 7991, 10, -4 },
            { -6185, 10, -4 },
            { -10222, 10, -4 },
            { -3831, 10, -4 },
            { -20251, 10, -4 },
            { 21637, 10, -4 },
            { -5521, 10, -4 },
            { 7187, 10, -4 },
            { 4228, 10, -4 },
            { 9246, 10, -4 },
            { -2059, 10, -3 },
            { 637, 10, -4 },
            { 576, 10, -4 },
            { 6685, 10, -4 },
            { -10874, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2010.09.21"
              },
              value sval "02CC615900000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 809573, 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 { 45776, 10, -3 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.02.08"
              },
              value slist {
                "10050765 1 18410856551298924678",
                "10190206 1 18114444731148069896",
                "10411042 1 17687743157511296454",
                "10675989 125 18193835079172051329",
                "11136131 41 18270688687523687650",
                "12107183 9 18200327605984229426",
                "12293681 160 17749102271286648786",
                "12403259 415 18340476863913147475",
                "12422481 6 17703796929108078100",
                "12769317 202 18114470001996466400",
                "13540713 4 18340187666316772123",
                "14790565 3 18196085543815786636",
                "15081414 286 18334845139005535553",
                "15183329 4 16081082680138136980",
                "15196674 1 18411135879123400219",
                "15927050 60 18337391535665774078",
                "15961568 22 18202561782961627597",
                "1601671 61 18341332193817712268",
                "18608769 82 18265046943301412003",
                "19053607 189 18338247049446713976",
                "19611394 137 17700115626802868147",
                "20554085 129 17822307760254710354",
                "21033648 144 18334005087011773091",
                "21033648 29 18060129986353850051",
                "21279426 13 18260255353289549310",
                "21756936 100 18336553715624060527",
                "21859007 373 18262808354849301472",
                "22121540 332 18337105774025788124",
                "22393880 68 17531816744450168958",
                "23559900 14 18119531191812188787",
                "23569914 152 17101979432813048100",
                "2747138 104 18057864906638877923",
                "2748736 6 18340778099517572021",
                "2838139 119 18335147449263997558",
                "3411729 13 18342741840538862602",
                "4058900 60 18342729745810749794",
                "4073 2 18273208712635023563",
                "44249763 50 17750527178210547902",
                "5104073 3 18272366529519499955",
                "5265222 85 18122335784387432620",
                "5385378 56 18335974320689671514",
                "5911458 16 17559943334948815580",
                "7288768 16 18131070433280443467",
                "7808743 9 18341052930295472019",
                "9981440 41 18342736291304174459"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 52808, 10, -2 },
                { 1704, 10, -2 },
                { 411, 10, -2 },
                { 92, 10, -2 },
                { 209, 10, -2 },
                { 69, 10, -2 },
                { 1, 10, -2 },
                { -1731, 10, -2 },
                { -73, 10, -2 },
                { 132, 10, -2 },
                { -54, 10, -2 },
                { -83, 10, -2 },
                { -25, 10, -2 },
                { 19, 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 { 1179788, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2804, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2010.09.21"
          },
          value fval { 8, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            1,
            62,
            73,
            28,
            43,
            45,
            55,
            30,
            50,
            66,
            71,
            39,
            4,
            54,
            42,
            29,
            59,
            32,
            12,
            53,
            22,
            33,
            17,
            16,
            24,
            57,
            44,
            38,
            75,
            11,
            60,
            31,
            68,
            21,
            61,
            5,
            51,
            70,
            64,
            35,
            23,
            8,
            58,
            49,
            34,
            47,
            41,
            40,
            69,
            7,
            19,
            14,
            2,
            76,
            20,
            48,
            37,
            65,
            63,
            26,
            13,
            74,
            18,
            25,
            52,
            46,
            9,
            15,
            72,
            3,
            6,
            27,
            67,
            56,
            36,
            10
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "39",
        "1 -0.28",
        "10 -0.15",
        "11 -0.01",
        "12 0.05",
        "13 -0.15",
        "14 -0.15",
        "15 0.54",
        "16 0.12",
        "17 -0.15",
        "18 0.16",
        "19 -0.15",
        "2 -0.57",
        "20 0.09",
        "21 -0.15",
        "22 -0.15",
        "23 -0.15",
        "24 -0.15",
        "25 0.42",
        "26 0.16",
        "27 0.06",
        "28 0.15",
        "29 0.15",
        "3 -0.57",
        "30 0.15",
        "31 0.15",
        "32 0.37",
        "33 0.15",
        "34 0.15",
        "35 0.15",
        "36 0.15",
        "37 0.15",
        "38 0.15",
        "39 0.15",
        "4 -0.55",
        "40 0.15",
        "5 -0.62",
        "7 0.14",
        "8 -0.05",
        "9 0.09"
      }
    },
    {
      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 { 5, 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 {
        "9",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 donor",
        "1 5 acceptor",
        "5 1 6 7 8 11 rings",
        "6 16 19 20 21 22 24 rings",
        "6 5 12 17 18 23 26 rings",
        "6 6 7 9 10 13 14 rings"
      }
    }
  },
  count {
    heavy-atom 27,
    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 4
  }
}