PC-Compound ::= {
  id {
    id cid 60187330
  },
  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,
      67,
      68,
      69,
      70,
      71,
      72,
      73,
      74,
      75,
      76,
      77,
      78
    },
    element {
      o,
      o,
      o,
      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,
      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,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      4,
      4,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      17,
      17,
      18,
      18,
      19,
      19,
      19,
      20,
      20,
      21,
      22,
      23,
      23,
      24,
      24,
      24,
      25,
      25,
      25,
      26,
      26,
      27,
      27,
      28,
      28,
      29,
      29,
      30,
      30,
      30,
      32,
      32,
      33,
      34,
      34,
      35,
      36,
      36,
      37,
      37,
      38,
      38,
      39,
      39,
      40,
      40,
      41
    },
    aid2 {
      10,
      19,
      16,
      23,
      73,
      31,
      36,
      31,
      11,
      12,
      16,
      15,
      21,
      25,
      13,
      30,
      31,
      10,
      11,
      14,
      42,
      13,
      43,
      44,
      45,
      23,
      24,
      46,
      47,
      48,
      49,
      50,
      51,
      16,
      17,
      18,
      20,
      21,
      26,
      22,
      52,
      53,
      22,
      27,
      28,
      29,
      54,
      55,
      56,
      57,
      58,
      59,
      60,
      61,
      32,
      62,
      34,
      63,
      33,
      64,
      35,
      65,
      66,
      67,
      68,
      33,
      69,
      70,
      35,
      71,
      72,
      37,
      38,
      39,
      74,
      40,
      75,
      41,
      76,
      41,
      77,
      78
    },
    order {
      single,
      single,
      double,
      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,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      double,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 9,
      above 10,
      top 11,
      bottom 14,
      below 42,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 10,
      above 1,
      top 9,
      bottom 13,
      below 43,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 12,
      above 6,
      top 24,
      bottom 23,
      below 46,
      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,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78
      },
      conformers {
        {
          x {
            { -2023, 10, -4 },
            { 3719, 10, -3 },
            { 35938, 10, -4 },
            { -25748, 10, -4 },
            { -39316, 10, -4 },
            { 28363, 10, -4 },
            { 5417, 10, -4 },
            { -17288, 10, -4 },
            { 18507, 10, -4 },
            { 4677, 10, -4 },
            { 17453, 10, -4 },
            { 41208, 10, -4 },
            { -4723, 10, -4 },
            { 26214, 10, -4 },
            { 14642, 10, -4 },
            { 2753, 10, -3 },
            { 9326, 10, -4 },
            { -3344, 10, -4 },
            { -1218, 10, -4 },
            { 16195, 10, -4 },
            { -5546, 10, -4 },
            { 1145, 10, -3 },
            { 45725, 10, -4 },
            { 51576, 10, -4 },
            { 7209, 10, -4 },
            { -13138, 10, -4 },
            { 27923, 10, -4 },
            { -17092, 10, -4 },
            { 18698, 10, -4 },
            { -18545, 10, -4 },
            { -28476, 10, -4 },
            { -24739, 10, -4 },
            { -26677, 10, -4 },
            { 3497, 10, -3 },
            { 30368, 10, -4 },
            { -36448, 10, -4 },
            { -41765, 10, -4 },
            { -418, 10, -2 },
            { -52435, 10, -4 },
            { -52469, 10, -4 },
            { -57787, 10, -4 },
            { 2424, 10, -3 },
            { 6223, 10, -4 },
            { 7954, 10, -4 },
            { 17484, 10, -4 },
            { 39929, 10, -4 },
            { -6552, 10, -4 },
            { -405, 10, -4 },
            { 25942, 10, -4 },
            { 36744, 10, -4 },
            { 22063, 10, -4 },
            { -9718, 10, -4 },
            { -2785, 10, -4 },
            { 5509, 10, -3 },
            { 47463, 10, -4 },
            { 54879, 10, -4 },
            { 47852, 10, -4 },
            { 60539, 10, -4 },
            { 818, 10, -4 },
            { 17632, 10, -4 },
            { 4356, 10, -4 },
            { -11784, 10, -4 },
            { 31682, 10, -4 },
            { -18669, 10, -4 },
            { 15271, 10, -4 },
            { -1706, 10, -3 },
            { -2838, 10, -3 },
            { -10881, 10, -4 },
            { -32308, 10, -4 },
            { -3576, 10, -3 },
            { 44029, 10, -4 },
            { 35823, 10, -4 },
            { 39259, 10, -4 },
            { -37576, 10, -4 },
            { -37686, 10, -4 },
            { -56536, 10, -4 },
            { -56629, 10, -4 },
            { -66079, 10, -4 }
          },
          y {
            { -13865, 10, -4 },
            { 19241, 10, -4 },
            { 5686, 10, -4 },
            { -13873, 10, -4 },
            { -29237, 10, -4 },
            { -768, 10, -4 },
            { 2267, 10, -3 },
            { -34974, 10, -4 },
            { -21371, 10, -4 },
            { -25416, 10, -4 },
            { -10685, 10, -4 },
            { -4776, 10, -4 },
            { -31505, 10, -4 },
            { -33728, 10, -4 },
            { 15545, 10, -4 },
            { 11678, 10, -4 },
            { 13848, 10, -4 },
            { 20507, 10, -4 },
            { -1233, 10, -3 },
            { 6718, 10, -4 },
            { 25807, 10, -4 },
            { -5568, 10, -4 },
            { 5115, 10, -4 },
            { -5955, 10, -4 },
            { 2685, 10, -3 },
            { 22634, 10, -4 },
            { 12385, 10, -4 },
            { 32978, 10, -4 },
            { -11814, 10, -4 },
            { -48507, 10, -4 },
            { -2634, 10, -3 },
            { 29785, 10, -4 },
            { 34853, 10, -4 },
            { 5978, 10, -4 },
            { -6122, 10, -4 },
            { -4878, 10, -4 },
            { -1053, 10, -4 },
            { 268, 10, -4 },
            { 7918, 10, -4 },
            { 9239, 10, -4 },
            { 13063, 10, -4 },
            { -17081, 10, -4 },
            { -32769, 10, -4 },
            { -5337, 10, -4 },
            { -15248, 10, -4 },
            { -14523, 10, -4 },
            { -24371, 10, -4 },
            { -40473, 10, -4 },
            { -41647, 10, -4 },
            { -31437, 10, -4 },
            { -37768, 10, -4 },
            { -6151, 10, -4 },
            { -22024, 10, -4 },
            { 1631, 10, -4 },
            { 15259, 10, -4 },
            { 3693, 10, -4 },
            { -11877, 10, -4 },
            { -10967, 10, -4 },
            { 20573, 10, -4 },
            { 25792, 10, -4 },
            { 37365, 10, -4 },
            { 18775, 10, -4 },
            { 21886, 10, -4 },
            { 36988, 10, -4 },
            { -21258, 10, -4 },
            { -5575, 10, -3 },
            { -50143, 10, -4 },
            { -49909, 10, -4 },
            { 31386, 10, -4 },
            { 40371, 10, -4 },
            { 10451, 10, -4 },
            { -11129, 10, -4 },
            { 11849, 10, -4 },
            { -4819, 10, -4 },
            { -2674, 10, -4 },
            { 10941, 10, -4 },
            { 13255, 10, -4 },
            { 20066, 10, -4 }
          },
          z {
            { -6456, 10, -4 },
            { 7381, 10, -4 },
            { 41742, 10, -4 },
            { 8176, 10, -4 },
            { -2586, 10, -4 },
            { 15082, 10, -4 },
            { 10427, 10, -4 },
            { 3294, 10, -4 },
            { 4501, 10, -4 },
            { -122, 10, -3 },
            { 15647, 10, -4 },
            { 20702, 10, -4 },
            { 9183, 10, -4 },
            { 9309, 10, -4 },
            { 3123, 10, -4 },
            { 8513, 10, -4 },
            { -9598, 10, -4 },
            { -9945, 10, -4 },
            { -20608, 10, -4 },
            { -20276, 10, -4 },
            { 2765, 10, -4 },
            { -25378, 10, -4 },
            { 31427, 10, -4 },
            { 9606, 10, -4 },
            { 24205, 10, -4 },
            { -19886, 10, -4 },
            { -25565, 10, -4 },
            { 6105, 10, -4 },
            { -35691, 10, -4 },
            { -2278, 10, -4 },
            { 2468, 10, -4 },
            { -16707, 10, -4 },
            { -3885, 10, -4 },
            { -35737, 10, -4 },
            { -40791, 10, -4 },
            { 7666, 10, -4 },
            { -4649, 10, -4 },
            { 19474, 10, -4 },
            { -5157, 10, -4 },
            { 18967, 10, -4 },
            { 6651, 10, -4 },
            { -379, 10, -3 },
            { -9227, 10, -4 },
            { 14928, 10, -4 },
            { 2562, 10, -3 },
            { 25537, 10, -4 },
            { 17288, 10, -4 },
            { 13746, 10, -4 },
            { 1745, 10, -4 },
            { 11105, 10, -4 },
            { 18595, 10, -4 },
            { -23688, 10, -4 },
            { -25498, 10, -4 },
            { 3593, 10, -3 },
            { 27778, 10, -4 },
            { 5659, 10, -4 },
            { 1187, 10, -4 },
            { 13438, 10, -4 },
            { 30468, 10, -4 },
            { 27255, 10, -4 },
            { 251, 10, -2 },
            { -29951, 10, -4 },
            { -21821, 10, -4 },
            { 16061, 10, -4 },
            { -39861, 10, -4 },
            { 5783, 10, -4 },
            { -6748, 10, -4 },
            { -995, 10, -3 },
            { -24338, 10, -4 },
            { -1608, 10, -4 },
            { -39721, 10, -4 },
            { -48736, 10, -4 },
            { 4849, 10, -3 },
            { -13944, 10, -4 },
            { 2909, 10, -3 },
            { -14749, 10, -4 },
            { 2816, 10, -3 },
            { 6255, 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 "039662C200000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1271864, 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 { 50837, 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 {
                "10032420 55 17556331399768248237",
                "11135609 12 17605001308195418769",
                "11285246 1 11101183278311368152",
                "11421498 54 16590012648018141061",
                "11513181 2 18126263269406773775",
                "11578080 2 16773806916995879207",
                "12156800 1 18337684044343772950",
                "12422481 6 18189318126475579232",
                "12633257 1 18413101788581189705",
                "133893 2 16009045972763150302",
                "14004853 49 18118423773096763097",
                "20764821 26 18261669355091330079",
                "23419403 2 17202787911798074550",
                "24941158 1 16629395822948059004",
                "3052486 1 18263376930539356647",
                "392239 28 17982151332567744483",
                "513532 50 17775010050765582855",
                "550186 7 16900470931668374808",
                "70251023 43 17402926773310813215"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 79947, 10, -2 },
                { 926, 10, -2 },
                { 47, 10, -1 },
                { 379, 10, -2 },
                { 677, 10, -2 },
                { 339, 10, -2 },
                { -127, 10, -2 },
                { -91, 10, -2 },
                { 417, 10, -2 },
                { 307, 10, -2 },
                { 1, 10, -1 },
                { -613, 10, -2 },
                { -105, 10, -2 },
                { 11, 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 { 1730714, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 4377, 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,
            2,
            9,
            58,
            55,
            74,
            47,
            4,
            72,
            28,
            54,
            66,
            61,
            21,
            34,
            52,
            10,
            36,
            39,
            32,
            23,
            63,
            30,
            68,
            41,
            56,
            31,
            12,
            19,
            46,
            24,
            73,
            53,
            16,
            25,
            59,
            3,
            67,
            42,
            50,
            33,
            48,
            49,
            43,
            15,
            69,
            70,
            57,
            64,
            37,
            71,
            38,
            45,
            35,
            62,
            5,
            18,
            6,
            27,
            40,
            13,
            14,
            44,
            60,
            11,
            8,
            65,
            17,
            29,
            22,
            26,
            7,
            51,
            20
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "51",
        "1 -0.56",
        "10 0.28",
        "11 0.3",
        "12 0.3",
        "13 0.3",
        "15 -0.24",
        "16 0.71",
        "17 -0.05",
        "19 0.42",
        "2 -0.57",
        "20 0.05",
        "21 -0.15",
        "22 -0.14",
        "23 0.28",
        "25 0.26",
        "26 -0.15",
        "27 -0.15",
        "28 -0.15",
        "29 -0.15",
        "3 -0.68",
        "30 0.3",
        "31 0.78",
        "32 -0.15",
        "33 -0.15",
        "34 -0.15",
        "35 -0.15",
        "36 0.08",
        "37 -0.15",
        "38 -0.15",
        "39 -0.15",
        "4 -0.23",
        "40 -0.15",
        "41 -0.15",
        "5 -0.57",
        "6 -0.66",
        "62 0.15",
        "63 0.15",
        "64 0.15",
        "65 0.15",
        "69 0.15",
        "7 0.05",
        "70 0.15",
        "71 0.15",
        "72 0.15",
        "73 0.4",
        "74 0.15",
        "75 0.15",
        "76 0.15",
        "77 0.15",
        "78 0.15",
        "8 -0.66"
      }
    },
    {
      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 { 82, 10, -1 }
    },
    {
      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 {
        "10",
        "1 1 acceptor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 3 donor",
        "1 5 acceptor",
        "1 7 cation",
        "5 7 15 17 18 21 rings",
        "6 18 21 26 28 32 33 rings",
        "6 20 22 27 29 34 35 rings",
        "6 36 37 38 39 40 41 rings"
      }
    }
  },
  count {
    heavy-atom 41,
    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 1
  }
}