PC-Compound ::= {
  id {
    id cid 3386
  },
  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
    },
    element {
      f,
      f,
      f,
      o,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      3,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      17,
      18,
      19,
      19,
      19,
      20,
      21
    },
    aid2 {
      22,
      22,
      22,
      6,
      12,
      9,
      19,
      30,
      7,
      8,
      23,
      9,
      24,
      25,
      10,
      11,
      26,
      27,
      13,
      28,
      14,
      29,
      15,
      16,
      18,
      31,
      18,
      32,
      20,
      33,
      21,
      34,
      20,
      21,
      22,
      35,
      36,
      37,
      38,
      39,
      40
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 6,
      above 4,
      top 7,
      bottom 8,
      below 23,
      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
      },
      conformers {
        {
          x {
            { -52489, 10, -4 },
            { -4889, 10, -3 },
            { -52626, 10, -4 },
            { 9228, 10, -4 },
            { 4015, 10, -3 },
            { 18384, 10, -4 },
            { 30921, 10, -4 },
            { 21195, 10, -4 },
            { 27888, 10, -4 },
            { 2093, 10, -3 },
            { 23977, 10, -4 },
            { -3912, 10, -4 },
            { 23519, 10, -4 },
            { 26568, 10, -4 },
            { -11979, 10, -4 },
            { -9894, 10, -4 },
            { -31434, 10, -4 },
            { 26338, 10, -4 },
            { 37372, 10, -4 },
            { -25645, 10, -4 },
            { -2356, 10, -3 },
            { -46041, 10, -4 },
            { 13903, 10, -4 },
            { 38265, 10, -4 },
            { 35581, 10, -4 },
            { 20662, 10, -4 },
            { 2336, 10, -3 },
            { 19, 10, -1 },
            { 24198, 10, -4 },
            { 44496, 10, -4 },
            { 23394, 10, -4 },
            { 28772, 10, -4 },
            { -7592, 10, -4 },
            { -3969, 10, -4 },
            { 2837, 10, -3 },
            { 46729, 10, -4 },
            { 3296, 10, -3 },
            { 30659, 10, -4 },
            { -31614, 10, -4 },
            { -27988, 10, -4 }
          },
          y {
            { -7521, 10, -4 },
            { -2326, 10, -4 },
            { 1334, 10, -3 },
            { 5594, 10, -4 },
            { 3402, 10, -3 },
            { 2582, 10, -4 },
            { 11338, 10, -4 },
            { -12259, 10, -4 },
            { 26305, 10, -4 },
            { -18912, 10, -4 },
            { -18928, 10, -4 },
            { 4627, 10, -4 },
            { -32615, 10, -4 },
            { -3263, 10, -3 },
            { -4234, 10, -4 },
            { 12454, 10, -4 },
            { 2602, 10, -4 },
            { -39473, 10, -4 },
            { 48307, 10, -4 },
            { -524, 10, -3 },
            { 11448, 10, -4 },
            { 1523, 10, -4 },
            { 4993, 10, -4 },
            { 8655, 10, -4 },
            { 9177, 10, -4 },
            { 29008, 10, -4 },
            { 28564, 10, -4 },
            { -13792, 10, -4 },
            { -13685, 10, -4 },
            { 31621, 10, -4 },
            { -37935, 10, -4 },
            { -3797, 10, -3 },
            { -10365, 10, -4 },
            { 19537, 10, -4 },
            { -50139, 10, -4 },
            { 53862, 10, -4 },
            { 51294, 10, -4 },
            { 51274, 10, -4 },
            { -12181, 10, -4 },
            { 17624, 10, -4 }
          },
          z {
            { -5604, 10, -4 },
            { 15144, 10, -4 },
            { 532, 10, -4 },
            { -8225, 10, -4 },
            { -208, 10, -4 },
            { 2325, 10, -4 },
            { 739, 10, -4 },
            { 1958, 10, -4 },
            { 1501, 10, -4 },
            { -1019, 10, -3 },
            { 13776, 10, -4 },
            { -5703, 10, -4 },
            { -10529, 10, -4 },
            { 13438, 10, -4 },
            { -13034, 10, -4 },
            { 4311, 10, -4 },
            { -448, 10, -4 },
            { 1285, 10, -4 },
            { 88, 10, -4 },
            { -10425, 10, -4 },
            { 6921, 10, -4 },
            { 235, 10, -3 },
            { 12059, 10, -4 },
            { 8447, 10, -4 },
            { -8973, 10, -4 },
            { -6291, 10, -4 },
            { 11228, 10, -4 },
            { -19569, 10, -4 },
            { 23286, 10, -4 },
            { -9116, 10, -4 },
            { -19997, 10, -4 },
            { 22635, 10, -4 },
            { -20865, 10, -4 },
            { 10049, 10, -4 },
            { 1019, 10, -4 },
            { -1088, 10, -4 },
            { 9653, 10, -4 },
            { -8038, 10, -4 },
            { -16276, 10, -4 },
            { 1469, 10, -3 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2009.12.11"
              },
              value sval "00000D3A00000002"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.6.0",
                software "Szybki",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 543998, 10, -4 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 25371, 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 {
                "10090160 65 18267018538773492221",
                "11405975 8 18265616481723842913",
                "12107183 9 17837497354278257033",
                "12293681 160 17630056081510841560",
                "12553582 1 18197208140618680190",
                "12644460 14 18342465815421631835",
                "12788726 201 17254293224030992938",
                "13140716 1 18263921206439198386",
                "13533116 47 18335427829419647811",
                "13583140 156 18262511490677247405",
                "13955234 65 18409453582971565874",
                "14790565 3 18123752216592518204",
                "14955137 171 18410852123920040738",
                "15142526 21 17981602976824102200",
                "15842332 3 17916847110899276591",
                "1813 80 18053947251692303854",
                "19784866 34 18268145555382381268",
                "20600515 1 17552921724491071816",
                "20645477 70 18336820910304107711",
                "20832881 197 17899419684232406731",
                "21049683 118 17836058432606967296",
                "21344244 78 18128802067360958905",
                "21421861 104 18341052921494411024",
                "2255824 54 18412542115877303060",
                "23557571 272 16515674516508624125",
                "23559900 14 18338796706760365315",
                "23566358 27 18341895194873157942",
                "23845131 108 18119522395433596154",
                "3091708 16 9328643120310613060",
                "31174 14 18335134237759972438",
                "3178227 256 18336273413975281576",
                "3286 77 17897163528931856659",
                "394222 165 18271526489413191074",
                "458136 41 18337952397884125084",
                "474 4 18338796844231532504",
                "5104073 3 18338526249060597841",
                "59755656 520 18121213449308947932",
                "621550 34 18187921819876118077",
                "633830 44 18199186368369351524",
                "7097593 13 18200585887240404346",
                "7364860 26 18413108338490295964",
                "77188 2 18122342372740163740",
                "81228 2 17042023682594775996",
                "8988823 20 18336819815213885559",
                "9709674 26 18335987484827470795",
                "9841814 1 18265615390353815146",
                "9999458 23 18410014364520598684"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fvec {
                { 42008, 10, -2 },
                { 931, 10, -2 },
                { 506, 10, -2 },
                { 118, 10, -2 },
                { 144, 10, -1 },
                { 267, 10, -2 },
                { -8, 10, -2 },
                { 259, 10, -2 },
                { -144, 10, -2 },
                { -1128, 10, -2 },
                { -27, 10, -2 },
                { 6, 10, -2 },
                { -74, 10, -2 },
                { -6, 10, -1 }
              }
            },
            {
              urn {
                label "Shape",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value fval { 884438, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.1",
                software "OEShape",
                source "openeye.com",
                release "2012.01.18"
              },
              value fval { 2383, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2009.12.11"
          },
          value fval { 8, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2012.02.08"
          },
          value ivec {
            2,
            67,
            82,
            53,
            15,
            47,
            39,
            71,
            31,
            78,
            64,
            46,
            76,
            40,
            9,
            26,
            45,
            43,
            24,
            10,
            50,
            61,
            63,
            52,
            54,
            27,
            28,
            51,
            69,
            70,
            18,
            37,
            57,
            56,
            66,
            77,
            44,
            11,
            65,
            60,
            48,
            13,
            8,
            12,
            20,
            55,
            21,
            14,
            34,
            68,
            79,
            32,
            80,
            22,
            16,
            81,
            62,
            49,
            1,
            58,
            72,
            42,
            75,
            30,
            7,
            33,
            29,
            74,
            73,
            36,
            17,
            4,
            38,
            35,
            19,
            23,
            25,
            59,
            6,
            41,
            3,
            5
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.02.08"
      },
      value slist {
        "31",
        "1 -0.34",
        "10 -0.15",
        "11 -0.15",
        "12 0.08",
        "13 -0.15",
        "14 -0.15",
        "15 -0.15",
        "16 -0.15",
        "17 -0.14",
        "18 -0.15",
        "19 0.27",
        "2 -0.34",
        "20 -0.15",
        "21 -0.15",
        "22 1.16",
        "28 0.15",
        "29 0.15",
        "3 -0.34",
        "30 0.36",
        "31 0.15",
        "32 0.15",
        "33 0.15",
        "34 0.15",
        "35 0.15",
        "39 0.15",
        "4 -0.36",
        "40 0.15",
        "5 -0.9",
        "6 0.42",
        "8 -0.14",
        "9 0.27"
      }
    },
    {
      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 { 7, 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 {
        "5",
        "1 4 acceptor",
        "1 5 cation",
        "1 5 donor",
        "6 12 15 16 17 20 21 rings",
        "6 8 10 11 13 14 18 rings"
      }
    }
  },
  count {
    heavy-atom 22,
    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 1
  }
}