PC-Compounds ::= {
  {
    id {
      id cid 70642078
    },
    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
      },
      element {
        o,
        o,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        15,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        30,
        31,
        32,
        32,
        32
      },
      aid2 {
        19,
        20,
        8,
        45,
        16,
        29,
        31,
        31,
        10,
        11,
        16,
        14,
        23,
        9,
        18,
        20,
        13,
        15,
        14,
        15,
        12,
        33,
        34,
        14,
        17,
        16,
        19,
        35,
        21,
        22,
        24,
        36,
        37,
        38,
        39,
        26,
        23,
        25,
        28,
        40,
        41,
        27,
        42,
        43,
        44,
        29,
        46,
        47,
        48,
        30,
        49,
        50,
        51,
        52,
        30,
        53,
        32,
        54,
        55,
        56
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 2,
        top 18,
        bottom 9,
        below 20,
        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
        },
        conformers {
          {
            x {
              { -61443, 10, -4 },
              { -44391, 10, -4 },
              { -29813, 10, -4 },
              { 64691, 10, -4 },
              { 65677, 10, -4 },
              { -14376, 10, -4 },
              { 9512, 10, -4 },
              { -46192, 10, -4 },
              { -3512, 10, -3 },
              { -11577, 10, -4 },
              { -1965, 10, -4 },
              { 8559, 10, -4 },
              { -38104, 10, -4 },
              { 2862, 10, -4 },
              { -21273, 10, -4 },
              { -2717, 10, -3 },
              { 22245, 10, -4 },
              { -45794, 10, -4 },
              { -52268, 10, -4 },
              { -59924, 10, -4 },
              { 29755, 10, -4 },
              { 28513, 10, -4 },
              { 22945, 10, -4 },
              { -56815, 10, -4 },
              { 43764, 10, -4 },
              { -70404, 10, -4 },
              { 30592, 10, -4 },
              { 34635, 10, -4 },
              { 51119, 10, -4 },
              { 44532, 10, -4 },
              { 71182, 10, -4 },
              { 86047, 10, -4 },
              { -125, 10, -3 },
              { -2344, 10, -4 },
              { -19066, 10, -4 },
              { -36249, 10, -4 },
              { -4659, 10, -3 },
              { -52888, 10, -4 },
              { -55715, 10, -4 },
              { 36064, 10, -4 },
              { 21169, 10, -4 },
              { -667, 10, -2 },
              { -55198, 10, -4 },
              { -57004, 10, -4 },
              { -44009, 10, -4 },
              { 49311, 10, -4 },
              { -7992, 10, -3 },
              { -69819, 10, -4 },
              { 25699, 10, -4 },
              { 42474, 10, -4 },
              { 3905, 10, -3 },
              { 26983, 10, -4 },
              { 50158, 10, -4 },
              { 89317, 10, -4 },
              { 90989, 10, -4 },
              { 88783, 10, -4 }
            },
            y {
              { -5437, 10, -4 },
              { 21556, 10, -4 },
              { -33052, 10, -4 },
              { 8426, 10, -4 },
              { 9138, 10, -4 },
              { -15893, 10, -4 },
              { 10917, 10, -4 },
              { 12888, 10, -4 },
              { 2453, 10, -4 },
              { -2341, 10, -4 },
              { -23896, 10, -4 },
              { -13346, 10, -4 },
              { -10696, 10, -4 },
              { -694, 10, -4 },
              { 6837, 10, -4 },
              { -2106, 10, -3 },
              { -14372, 10, -4 },
              { 21285, 10, -4 },
              { -15541, 10, -4 },
              { 6353, 10, -4 },
              { -2528, 10, -4 },
              { -27927, 10, -4 },
              { 9976, 10, -4 },
              { 31643, 10, -4 },
              { -2917, 10, -4 },
              { 11342, 10, -4 },
              { 21566, 10, -4 },
              { -31419, 10, -4 },
              { 8875, 10, -4 },
              { 21109, 10, -4 },
              { 8642, 10, -4 },
              { 8115, 10, -4 },
              { -29834, 10, -4 },
              { -30362, 10, -4 },
              { 1744, 10, -3 },
              { 26658, 10, -4 },
              { 14976, 10, -4 },
              { -23604, 10, -4 },
              { -19578, 10, -4 },
              { -28697, 10, -4 },
              { -3566, 10, -3 },
              { 27244, 10, -4 },
              { 38566, 10, -4 },
              { 37675, 10, -4 },
              { 16079, 10, -4 },
              { -12253, 10, -4 },
              { 6125, 10, -4 },
              { 20646, 10, -4 },
              { 31289, 10, -4 },
              { -24432, 10, -4 },
              { -41431, 10, -4 },
              { -31421, 10, -4 },
              { 30385, 10, -4 },
              { 16757, 10, -4 },
              { 8412, 10, -4 },
              { -1191, 10, -4 }
            },
            z {
              { -6006, 10, -4 },
              { 11331, 10, -4 },
              { -548, 10, -4 },
              { 6242, 10, -4 },
              { -17134, 10, -4 },
              { 8, 10, -2 },
              { 3045, 10, -4 },
              { 63, 10, -4 },
              { 168, 10, -4 },
              { 1391, 10, -4 },
              { 1288, 10, -4 },
              { 2229, 10, -4 },
              { -475, 10, -4 },
              { 2287, 10, -4 },
              { 1124, 10, -4 },
              { -95, 10, -4 },
              { 3001, 10, -4 },
              { -12818, 10, -4 },
              { -1621, 10, -4 },
              { 1116, 10, -4 },
              { 3816, 10, -4 },
              { 2947, 10, -4 },
              { 381, 10, -3 },
              { -12879, 10, -4 },
              { 4634, 10, -4 },
              { 782, 10, -3 },
              { 4637, 10, -4 },
              { -10587, 10, -4 },
              { 5456, 10, -4 },
              { 5456, 10, -4 },
              { -6216, 10, -4 },
              { -4282, 10, -4 },
              { -7874, 10, -4 },
              { 10107, 10, -4 },
              { 1622, 10, -4 },
              { -13492, 10, -4 },
              { -21761, 10, -4 },
              { -9009, 10, -4 },
              { 7978, 10, -4 },
              { 10861, 10, -4 },
              { 5499, 10, -4 },
              { -14481, 10, -4 },
              { -21225, 10, -4 },
              { -375, 10, -3 },
              { 19364, 10, -4 },
              { 4783, 10, -4 },
              { 7878, 10, -4 },
              { 13352, 10, -4 },
              { 4658, 10, -4 },
              { -13636, 10, -4 },
              { -10213, 10, -4 },
              { -18429, 10, -4 },
              { 6095, 10, -4 },
              { 1551, 10, -4 },
              { -14034, 10, -4 },
              { 748, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0435E99E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1021032, 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 { 66213, 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 {
                  "10 15 18113901546549105705",
                  "10411042 1 17836084469047419890",
                  "10906281 52 18114192955737737954",
                  "11497681 19 18201150070815304559",
                  "11578080 2 17314768747060177702",
                  "11719270 70 18271802407425511162",
                  "12788726 201 17203051777266395361",
                  "14118638 360 18410569574832221219",
                  "14294032 229 18187929431086148572",
                  "14394314 77 18201728297804413473",
                  "14790565 3 18264209295681687476",
                  "15064981 113 16700887173173016701",
                  "15183329 4 18272374165839411552",
                  "15196674 1 18411978027715740075",
                  "1577012 14 18409724054115547915",
                  "15927050 60 18410570721410180770",
                  "15961568 22 18259703384855763476",
                  "16112460 7 18271536282186565921",
                  "18608769 82 18337394962985658547",
                  "18681886 176 18271238443495298432",
                  "19611394 137 17824555295007504819",
                  "21033648 144 18409444748793621703",
                  "21033648 29 17986376988393756392",
                  "21267235 1 18339083820818457515",
                  "21279426 13 18342181029705696126",
                  "22393880 68 18129940195430069426",
                  "23522609 53 17676217874896711612",
                  "23559900 14 18272928358270211328",
                  "23569914 152 16981818879406604964",
                  "23576562 1 18045230594607044812",
                  "335352 9 18411981395217825124",
                  "350125 39 18410008849117809033",
                  "3545911 37 18412824702702092705",
                  "4058900 60 18186803582534004762",
                  "4073 2 18186525405722931971",
                  "4093350 32 17203334364265290062",
                  "504579 68 18272078435876685039",
                  "5104073 3 18335421232144458811",
                  "5265222 85 18193563487817305212",
                  "59755656 215 18413672413809596772",
                  "6086070 43 17489298724377598634"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 61924, 10, -2 },
                  { 1978, 10, -2 },
                  { 33, 10, -1 },
                  { 96, 10, -2 },
                  { 117, 10, -1 },
                  { 133, 10, -2 },
                  { 23, 10, -2 },
                  { -1175, 10, -2 },
                  { 309, 10, -2 },
                  { -137, 10, -2 },
                  { 56, 10, -2 },
                  { 11, 10, -2 },
                  { -36, 10, -2 },
                  { 75, 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 { 1381967, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3279, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              3,
              4,
              7,
              5,
              2,
              6
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "35",
          "1 -0.36",
          "10 0.08",
          "11 0.44",
          "12 -0.14",
          "13 -0.12",
          "14 0.34",
          "15 -0.15",
          "16 0.62",
          "17 -0.14",
          "19 0.42",
          "2 -0.68",
          "20 -0.06",
          "22 0.14",
          "23 0.31",
          "25 -0.15",
          "26 -0.3",
          "27 -0.15",
          "29 0.08",
          "3 -0.57",
          "30 -0.15",
          "31 0.66",
          "32 0.06",
          "35 0.15",
          "4 -0.23",
          "45 0.4",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.57",
          "53 0.15",
          "6 -0.47",
          "7 -0.62",
          "8 0.56",
          "9 -0.14"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 48, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "13",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 24 hydrophobe",
          "1 28 hydrophobe",
          "1 3 acceptor",
          "1 5 acceptor",
          "1 7 acceptor",
          "5 6 10 11 12 14 rings",
          "6 1 8 9 13 19 20 rings",
          "6 21 23 25 27 29 30 rings",
          "6 6 9 10 13 15 16 rings",
          "6 7 12 14 17 21 23 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      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 1
    }
  }
}