PC-Compounds ::= {
  {
    id {
      id cid 9890863
    },
    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
      },
      element {
        cl,
        f,
        f,
        f,
        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,
        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,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        28,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31,
        32
      },
      aid2 {
        23,
        22,
        22,
        22,
        11,
        39,
        14,
        27,
        13,
        14,
        15,
        18,
        25,
        26,
        27,
        54,
        55,
        12,
        14,
        17,
        13,
        16,
        19,
        18,
        33,
        34,
        20,
        22,
        23,
        24,
        35,
        36,
        21,
        37,
        21,
        38,
        27,
        28,
        29,
        40,
        30,
        41,
        42,
        31,
        43,
        44,
        32,
        45,
        32,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 5,
        top 12,
        bottom 14,
        below 17,
        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,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55
        },
        conformers {
          {
            x {
              { -8321, 10, -4 },
              { -36024, 10, -4 },
              { -30379, 10, -4 },
              { -37901, 10, -4 },
              { -13149, 10, -4 },
              { 4251, 10, -4 },
              { 989, 10, -4 },
              { 10948, 10, -4 },
              { 48111, 10, -4 },
              { 20832, 10, -4 },
              { -11053, 10, -4 },
              { -7945, 10, -4 },
              { 506, 10, -3 },
              { 2145, 10, -4 },
              { 24443, 10, -4 },
              { -15871, 10, -4 },
              { -22372, 10, -4 },
              { 34555, 10, -4 },
              { 105, 10, -2 },
              { -10538, 10, -4 },
              { 2534, 10, -4 },
              { -29719, 10, -4 },
              { -2198, 10, -3 },
              { -33565, 10, -4 },
              { 49697, 10, -4 },
              { 579, 10, -2 },
              { 7841, 10, -4 },
              { -32752, 10, -4 },
              { -44338, 10, -4 },
              { 6359, 10, -3 },
              { 56442, 10, -4 },
              { -43931, 10, -4 },
              { 24539, 10, -4 },
              { 26346, 10, -4 },
              { 33102, 10, -4 },
              { 32403, 10, -4 },
              { 20614, 10, -4 },
              { -166, 10, -2 },
              { -7468, 10, -4 },
              { -34369, 10, -4 },
              { 47622, 10, -4 },
              { 43043, 10, -4 },
              { 68092, 10, -4 },
              { 57095, 10, -4 },
              { -32593, 10, -4 },
              { -53053, 10, -4 },
              { 71237, 10, -4 },
              { 66454, 10, -4 },
              { 63792, 10, -4 },
              { 47766, 10, -4 },
              { 55791, 10, -4 },
              { 65237, 10, -4 },
              { -52322, 10, -4 },
              { 24735, 10, -4 },
              { 27076, 10, -4 }
            },
            y {
              { -12343, 10, -4 },
              { 27254, 10, -4 },
              { 10809, 10, -4 },
              { 6764, 10, -4 },
              { -10732, 10, -4 },
              { -29154, 10, -4 },
              { 51389, 10, -4 },
              { -7769, 10, -4 },
              { -9296, 10, -4 },
              { 41187, 10, -4 },
              { -9917, 10, -4 },
              { 4233, 10, -4 },
              { 4936, 10, -4 },
              { -17276, 10, -4 },
              { -10437, 10, -4 },
              { 15569, 10, -4 },
              { -1605, 10, -3 },
              { -6798, 10, -4 },
              { 16835, 10, -4 },
              { 27665, 10, -4 },
              { 28287, 10, -4 },
              { 15127, 10, -4 },
              { -17543, 10, -4 },
              { -20356, 10, -4 },
              { -233, 10, -2 },
              { -5815, 10, -4 },
              { 41019, 10, -4 },
              { -23328, 10, -4 },
              { -26139, 10, -4 },
              { -25885, 10, -4 },
              { 8689, 10, -4 },
              { -27626, 10, -4 },
              { -21152, 10, -4 },
              { -517, 10, -3 },
              { 3792, 10, -4 },
              { -12421, 10, -4 },
              { 16749, 10, -4 },
              { 36684, 10, -4 },
              { -4219, 10, -4 },
              { -19353, 10, -4 },
              { -30208, 10, -4 },
              { -2588, 10, -3 },
              { -6735, 10, -4 },
              { -12343, 10, -4 },
              { -24556, 10, -4 },
              { -29471, 10, -4 },
              { -26251, 10, -4 },
              { -18367, 10, -4 },
              { -35642, 10, -4 },
              { 10296, 10, -4 },
              { 15438, 10, -4 },
              { 11684, 10, -4 },
              { -32125, 10, -4 },
              { 4994, 10, -3 },
              { 33256, 10, -4 }
            },
            z {
              { 22849, 10, -4 },
              { -9837, 10, -4 },
              { -22802, 10, -4 },
              { -2804, 10, -4 },
              { -21722, 10, -4 },
              { -6557, 10, -4 },
              { 9556, 10, -4 },
              { 849, 10, -4 },
              { -813, 10, -4 },
              { 14851, 10, -4 },
              { -7759, 10, -4 },
              { -3657, 10, -4 },
              { 137, 10, -3 },
              { -4543, 10, -4 },
              { 5232, 10, -4 },
              { -4391, 10, -4 },
              { -204, 10, -4 },
              { -554, 10, -3 },
              { 5889, 10, -4 },
              { 128, 10, -4 },
              { 5238, 10, -4 },
              { -985, 10, -3 },
              { 13668, 10, -4 },
              { -7345, 10, -4 },
              { 316, 10, -3 },
              { -11131, 10, -4 },
              { 9865, 10, -4 },
              { 2038, 10, -3 },
              { -633, 10, -4 },
              { 8736, 10, -4 },
              { -15414, 10, -4 },
              { 1323, 10, -3 },
              { 7403, 10, -4 },
              { 14657, 10, -4 },
              { -7876, 10, -4 },
              { -1473, 10, -3 },
              { 9687, 10, -4 },
              { -346, 10, -4 },
              { -26179, 10, -4 },
              { -18127, 10, -4 },
              { -5107, 10, -4 },
              { 11438, 10, -4 },
              { -7239, 10, -4 },
              { -19915, 10, -4 },
              { 3118, 10, -3 },
              { -6192, 10, -4 },
              { 915, 10, -4 },
              { 16172, 10, -4 },
              { 13727, 10, -4 },
              { -21889, 10, -4 },
              { -6809, 10, -4 },
              { -21229, 10, -4 },
              { 18455, 10, -4 },
              { 18204, 10, -4 },
              { 15519, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0096EC2F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 8668, 10, -2 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 45758, 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 {
                  "10411042 1 18412820313224904278",
                  "10675989 125 16821640844436207877",
                  "10906281 52 18127702525985175541",
                  "1100329 8 18339360764726236993",
                  "12293681 160 17835781028979891829",
                  "12293681 4 18267303127664295937",
                  "12788726 201 18050556357620661832",
                  "13140716 1 18411702062849598552",
                  "13540713 4 18191849314460754789",
                  "14363568 33 18123199153848218216",
                  "14713325 29 18197502822719805714",
                  "14787075 74 18262794043806728773",
                  "14955137 171 18270977815809631822",
                  "15927050 60 17406559581319281758",
                  "16945 1 18196916808865442117",
                  "17980427 23 17773345437658972019",
                  "1813 80 18059029374861187446",
                  "20101258 96 18342181063796441544",
                  "21049683 271 17901687160370779982",
                  "22182313 1 18266441286557687716",
                  "229495 10 17912920875420382777",
                  "23419403 2 18117263960296332871",
                  "23559900 14 17896034524185548407",
                  "2748010 2 18266441278273585045",
                  "3380486 145 18267605536681171619",
                  "350125 39 18337397140201339301",
                  "394222 165 16956465249229487185",
                  "4058900 60 17685492053434379277",
                  "469060 322 18271825509590224002",
                  "5104073 3 18261107453416033690",
                  "5171179 24 18268705176988914265",
                  "70251023 43 18195511809141774615",
                  "7226269 152 18193548974505503432",
                  "9981440 41 18053658071475789682"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 60604, 10, -2 },
                  { 1021, 10, -2 },
                  { 52, 10, -1 },
                  { 17, 10, -1 },
                  { 1497, 10, -2 },
                  { 65, 10, -1 },
                  { 1, 10, -1 },
                  { -942, 10, -2 },
                  { -136, 10, -2 },
                  { -12, 10, -2 },
                  { 23, 10, -1 },
                  { -75, 10, -2 },
                  { -8, 10, -2 },
                  { 131, 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 { 1308841, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3364, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              13,
              4,
              14,
              6,
              23,
              11,
              25,
              17,
              7,
              12,
              19,
              5,
              16,
              2,
              24,
              22,
              20,
              10,
              3,
              21,
              18,
              9,
              15,
              8
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "39",
          "1 -0.18",
          "10 -0.8",
          "11 0.63",
          "12 -0.14",
          "13 0.12",
          "14 0.57",
          "15 0.3",
          "16 -0.14",
          "17 -0.14",
          "18 0.27",
          "19 -0.15",
          "2 -0.34",
          "20 -0.15",
          "21 0.09",
          "22 1.16",
          "23 0.18",
          "24 -0.15",
          "25 0.27",
          "26 0.27",
          "27 0.54",
          "28 -0.15",
          "29 -0.15",
          "3 -0.34",
          "32 -0.15",
          "37 0.15",
          "38 0.15",
          "39 0.4",
          "4 -0.34",
          "40 0.15",
          "45 0.15",
          "46 0.15",
          "5 -0.68",
          "53 0.15",
          "54 0.37",
          "55 0.37",
          "6 -0.57",
          "7 -0.57",
          "8 -0.48",
          "9 -0.81"
        }
      },
      {
        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 { 84, 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 {
          "9",
          "1 10 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 9 cation",
          "5 8 11 12 13 14 rings",
          "6 12 13 16 19 20 21 rings",
          "6 17 23 24 28 29 32 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      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 2
    }
  }
}