PC-Compound ::= {
  id {
    id cid 60193900
  },
  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,
      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,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      17,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      21,
      21,
      23,
      23,
      24,
      24,
      24,
      25,
      25,
      26,
      26,
      28,
      28,
      29,
      29,
      30,
      30,
      31,
      31,
      31,
      32,
      32,
      33,
      33,
      34
    },
    aid2 {
      21,
      58,
      22,
      27,
      31,
      9,
      14,
      15,
      10,
      11,
      22,
      16,
      20,
      24,
      22,
      28,
      57,
      9,
      10,
      11,
      12,
      35,
      36,
      37,
      38,
      39,
      40,
      16,
      19,
      15,
      17,
      18,
      41,
      16,
      21,
      42,
      43,
      44,
      18,
      47,
      48,
      45,
      46,
      20,
      23,
      25,
      49,
      50,
      26,
      51,
      52,
      53,
      54,
      27,
      55,
      27,
      56,
      29,
      30,
      32,
      59,
      33,
      60,
      61,
      62,
      63,
      34,
      64,
      34,
      65,
      66
    },
    order {
      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,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 14,
      above 4,
      top 21,
      bottom 16,
      below 42,
      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 {
            { 49848, 10, -4 },
            { -31542, 10, -4 },
            { 8401, 10, -4 },
            { 26571, 10, -4 },
            { -15875, 10, -4 },
            { 3069, 10, -3 },
            { -37975, 10, -4 },
            { 4007, 10, -4 },
            { 12543, 10, -4 },
            { -9707, 10, -4 },
            { -3593, 10, -4 },
            { 12235, 10, -4 },
            { 41157, 10, -4 },
            { 34083, 10, -4 },
            { 27545, 10, -4 },
            { 2584, 10, -3 },
            { 44047, 10, -4 },
            { 50149, 10, -4 },
            { 8472, 10, -4 },
            { 20324, 10, -4 },
            { 38672, 10, -4 },
            { -28861, 10, -4 },
            { -3586, 10, -4 },
            { 44592, 10, -4 },
            { 2062, 10, -3 },
            { -3412, 10, -4 },
            { 8517, 10, -4 },
            { -51979, 10, -4 },
            { -59577, 10, -4 },
            { -58184, 10, -4 },
            { 20936, 10, -4 },
            { -73383, 10, -4 },
            { -71988, 10, -4 },
            { -79588, 10, -4 },
            { 12647, 10, -4 },
            { 775, 10, -3 },
            { -11909, 10, -4 },
            { -12317, 10, -4 },
            { -3143, 10, -4 },
            { -1862, 10, -4 },
            { 4559, 10, -3 },
            { 43111, 10, -4 },
            { 24608, 10, -4 },
            { 20598, 10, -4 },
            { 60747, 10, -4 },
            { 46475, 10, -4 },
            { 36229, 10, -4 },
            { 50561, 10, -4 },
            { 41857, 10, -4 },
            { 30927, 10, -4 },
            { -13027, 10, -4 },
            { 46938, 10, -4 },
            { 51163, 10, -4 },
            { 46004, 10, -4 },
            { 30167, 10, -4 },
            { -12752, 10, -4 },
            { -3426, 10, -3 },
            { 52748, 10, -4 },
            { -54866, 10, -4 },
            { -53008, 10, -4 },
            { 18989, 10, -4 },
            { 25332, 10, -4 },
            { 27811, 10, -4 },
            { -793, 10, -2 },
            { -76834, 10, -4 },
            { -90336, 10, -4 }
          },
          y {
            { -19365, 10, -4 },
            { -13525, 10, -4 },
            { 55738, 10, -4 },
            { -23608, 10, -4 },
            { -12247, 10, -4 },
            { 13622, 10, -4 },
            { -8151, 10, -4 },
            { -11742, 10, -4 },
            { -23185, 10, -4 },
            { -10408, 10, -4 },
            { -153, 10, -2 },
            { 1462, 10, -4 },
            { -32983, 10, -4 },
            { -11085, 10, -4 },
            { -27703, 10, -4 },
            { 961, 10, -4 },
            { -37927, 10, -4 },
            { -25089, 10, -4 },
            { 1476, 10, -3 },
            { 2224, 10, -3 },
            { -10837, 10, -4 },
            { -11453, 10, -4 },
            { 21414, 10, -4 },
            { 17657, 10, -4 },
            { 35999, 10, -4 },
            { 35169, 10, -4 },
            { 42336, 10, -4 },
            { -6504, 10, -4 },
            { -3159, 10, -4 },
            { -8224, 10, -4 },
            { 62517, 10, -4 },
            { -1532, 10, -4 },
            { -6599, 10, -4 },
            { -3252, 10, -4 },
            { -22143, 10, -4 },
            { -32907, 10, -4 },
            { -759, 10, -4 },
            { -18429, 10, -4 },
            { -25759, 10, -4 },
            { -8798, 10, -4 },
            { -38682, 10, -4 },
            { -10973, 10, -4 },
            { -19678, 10, -4 },
            { -36011, 10, -4 },
            { -25055, 10, -4 },
            { -15851, 10, -4 },
            { -37294, 10, -4 },
            { -46516, 10, -4 },
            { -807, 10, -4 },
            { -14019, 10, -4 },
            { 16073, 10, -4 },
            { 22027, 10, -4 },
            { 9142, 10, -4 },
            { 25015, 10, -4 },
            { 41088, 10, -4 },
            { 40242, 10, -4 },
            { -6744, 10, -4 },
            { -19046, 10, -4 },
            { -1788, 10, -4 },
            { -10812, 10, -4 },
            { 73059, 10, -4 },
            { 62157, 10, -4 },
            { 58856, 10, -4 },
            { 1073, 10, -4 },
            { -7935, 10, -4 },
            { -1986, 10, -4 }
          },
          z {
            { -24579, 10, -4 },
            { 17648, 10, -4 },
            { 706, 10, -3 },
            { -6045, 10, -4 },
            { 1175, 10, -4 },
            { -3893, 10, -4 },
            { -4195, 10, -4 },
            { -477, 10, -3 },
            { -1082, 10, -3 },
            { -11815, 10, -4 },
            { 8257, 10, -4 },
            { -3784, 10, -4 },
            { 11136, 10, -4 },
            { -8756, 10, -4 },
            { 7956, 10, -4 },
            { -5587, 10, -4 },
            { 25006, 10, -4 },
            { 20195, 10, -4 },
            { -719, 10, -4 },
            { -916, 10, -4 },
            { -23383, 10, -4 },
            { 5815, 10, -4 },
            { 2304, 10, -4 },
            { -3896, 10, -4 },
            { 1661, 10, -4 },
            { 49, 10, -2 },
            { 4566, 10, -4 },
            { -3013, 10, -4 },
            { -14221, 10, -4 },
            { 936, 10, -3 },
            { 657, 10, -3 },
            { -13057, 10, -4 },
            { 10525, 10, -4 },
            { -683, 10, -4 },
            { -21743, 10, -4 },
            { -9061, 10, -4 },
            { -16459, 10, -4 },
            { -18796, 10, -4 },
            { 11436, 10, -4 },
            { 16882, 10, -4 },
            { 3049, 10, -4 },
            { -2551, 10, -4 },
            { 14834, 10, -4 },
            { 9742, 10, -4 },
            { 17957, 10, -4 },
            { 2449, 10, -3 },
            { 32475, 10, -4 },
            { 26054, 10, -4 },
            { -26428, 10, -4 },
            { -30427, 10, -4 },
            { 2654, 10, -4 },
            { 5848, 10, -4 },
            { -5657, 10, -4 },
            { -1186, 10, -3 },
            { 1292, 10, -4 },
            { 719, 10, -3 },
            { -13547, 10, -4 },
            { -33855, 10, -4 },
            { -23921, 10, -4 },
            { 18486, 10, -4 },
            { 8805, 10, -4 },
            { -3457, 10, -4 },
            { 14271, 10, -4 },
            { -21783, 10, -4 },
            { 20154, 10, -4 },
            { 224, 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 "03967C6C00000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 1075322, 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 { 61076, 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 {
                "10006869 2 18341041978751164360",
                "10411042 1 18269562645745338758",
                "10439779 11 18343579659767219025",
                "10675989 125 18126853917599233049",
                "11136131 41 18194107741013748489",
                "11456790 92 18115313264024325857",
                "11720765 8 18409156710748725841",
                "12293681 160 17975731508265866556",
                "12788726 201 18191599553385550578",
                "13140716 1 17905604759282474488",
                "13540713 5 17682697129621205526",
                "13583140 156 18192162700992071467",
                "13636023 51 17458351857138724599",
                "13835254 42 18122897634576135778",
                "13878862 14 18337372929982349805",
                "14400156 260 18267040365818396336",
                "15081414 286 18271254909772488365",
                "15082195 135 17985816267533662159",
                "15183329 4 18413112732643195159",
                "15420108 30 17629463457891329510",
                "15439362 3 17837214049493328324",
                "15483637 11 18267871571562351517",
                "17980427 26 18051112985255655422",
                "19301679 30 18050279272217858170",
                "19302320 297 18127435375594868401",
                "21033648 29 17676758877962440717",
                "21344244 78 18264754498777676746",
                "22122407 14 18270699631886029689",
                "23559900 14 18341336690632958763",
                "24771293 8 18060411435085970874",
                "376196 1 17695349570187378684",
                "3882209 13 18266727013778946857",
                "4058900 60 17832417979329162908",
                "6086070 43 18409456911841064123",
                "6697151 62 18411407419861665879",
                "70251023 43 18128552483107452774",
                "9896288 288 17617642273116016890"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 66217, 10, -2 },
                { 1506, 10, -2 },
                { 637, 10, -2 },
                { 175, 10, -2 },
                { 3773, 10, -2 },
                { 1217, 10, -2 },
                { 15, 10, -2 },
                { -1073, 10, -2 },
                { 25, 10, -2 },
                { -1083, 10, -2 },
                { -34, 10, -1 },
                { -179, 10, -2 },
                { -174, 10, -2 },
                { -84, 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 { 1445953, 10, -3 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 3613, 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,
            4,
            20,
            22,
            18,
            21,
            23,
            17,
            12,
            27,
            13,
            25,
            7,
            3,
            5,
            6,
            15,
            14,
            11,
            26,
            10,
            19,
            8,
            24,
            9,
            16,
            2
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "48",
        "1 -0.68",
        "10 0.22",
        "11 0.22",
        "12 -0.16",
        "13 -0.19",
        "14 0.45",
        "15 0.37",
        "16 -0.33",
        "17 -0.2",
        "18 -0.2",
        "2 -0.57",
        "20 -0.15",
        "21 0.28",
        "22 0.69",
        "23 -0.15",
        "24 0.26",
        "25 -0.15",
        "26 -0.15",
        "27 0.08",
        "28 0.12",
        "29 -0.15",
        "3 -0.36",
        "30 -0.15",
        "31 0.28",
        "32 -0.15",
        "33 -0.15",
        "34 -0.15",
        "4 -0.81",
        "41 0.1",
        "45 0.1",
        "46 0.1",
        "47 0.1",
        "48 0.1",
        "5 -0.51",
        "51 0.15",
        "55 0.15",
        "56 0.15",
        "57 0.37",
        "58 0.4",
        "59 0.15",
        "6 0.05",
        "60 0.15",
        "64 0.15",
        "65 0.15",
        "66 0.15",
        "7 -0.55",
        "8 0.16",
        "9 0.27"
      }
    },
    {
      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 { 88, 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 {
        "12",
        "1 1 acceptor",
        "1 1 donor",
        "1 2 acceptor",
        "1 3 acceptor",
        "1 4 cation",
        "1 6 cation",
        "1 7 donor",
        "4 5 8 10 11 rings",
        "5 6 12 16 19 20 rings",
        "6 19 20 23 25 26 27 rings",
        "6 28 29 30 32 33 34 rings",
        "6 4 8 9 12 14 16 rings"
      }
    }
  },
  count {
    heavy-atom 34,
    atom-chiral 1,
    atom-chiral-def 1,
    atom-chiral-undef 0,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 2
  }
}