PC-Compounds ::= {
  {
    id {
      id cid 51358972
    },
    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
      },
      element {
        cl,
        s,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        35,
        35,
        35
      },
      aid2 {
        23,
        4,
        5,
        8,
        19,
        14,
        25,
        18,
        22,
        11,
        12,
        10,
        11,
        14,
        36,
        12,
        13,
        37,
        15,
        38,
        39,
        40,
        16,
        18,
        17,
        20,
        21,
        17,
        22,
        41,
        23,
        28,
        29,
        26,
        42,
        27,
        43,
        24,
        24,
        44,
        31,
        45,
        46,
        30,
        47,
        30,
        48,
        32,
        49,
        33,
        50,
        51,
        52,
        53,
        54,
        34,
        55,
        34,
        56,
        35,
        57,
        58,
        59
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 14,
        bottom 11,
        below 36,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 9,
        top 12,
        bottom 13,
        below 37,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 8,
        top 15,
        bottom 9,
        below 38,
        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
        },
        conformers {
          {
            x {
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              { -19632, 10, -4 },
              { -5123, 10, -4 },
              { -33657, 10, -4 },
              { -15441, 10, -4 },
              { 30358, 10, -4 },
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              { -1232, 10, -4 },
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              { -14223, 10, -4 },
              { 408, 10, -3 },
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              { 3931, 10, -4 },
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              { 41345, 10, -4 },
              { 47827, 10, -4 },
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              { -6206, 10, -4 },
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              { -2423, 10, -4 },
              { -19878, 10, -4 },
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              { -16195, 10, -4 },
              { 2386, 10, -4 },
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              { -295, 10, -3 },
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              { 2009, 10, -3 },
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              { -709, 10, -4 },
              { -3654, 10, -4 }
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            y {
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              { 7904, 10, -4 },
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              { -39338, 10, -4 },
              { -57099, 10, -4 },
              { -53054, 10, -4 },
              { -65447, 10, -4 }
            },
            z {
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              { -17136, 10, -4 },
              { -28597, 10, -4 },
              { -16172, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "030FACFC00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 85305, 10, -3 }
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              {
                urn {
                  label "Feature",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 50922, 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 {
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                  "15484559 13 15221404036563320132",
                  "17980427 26 17984970501719360229",
                  "18603816 31 18264747936547787378",
                  "20554085 129 18337948974985763849",
                  "21033648 29 18272380762698623488",
                  "23419403 2 17181145004599968387",
                  "23559900 14 18266758913038870692",
                  "27425 322 18201709644186290081",
                  "3380486 145 17617662502506023673",
                  "394222 165 17129860513604628677",
                  "469060 322 16265989968689745840",
                  "46939830 39 11963675456968104311",
                  "5080951 261 17972005228772761048",
                  "5265222 85 17977707270162023438",
                  "57359948 33 15311499693970555463",
                  "6438718 38 18040438827552092752",
                  "6669772 16 18130784504126870763"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 69168, 10, -2 },
                  { 857, 10, -2 },
                  { 578, 10, -2 },
                  { 352, 10, -2 },
                  { 892, 10, -2 },
                  { 1108, 10, -2 },
                  { 281, 10, -2 },
                  { -1057, 10, -2 },
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                  { -37, 10, -2 },
                  { -116, 10, -2 },
                  { 112, 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 { 1494567, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3815, 10, -1 }
              }
            }
          }
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        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
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              6,
              10,
              8,
              12,
              24,
              7,
              18,
              11,
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              4,
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              20,
              23,
              16,
              22,
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              2,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "10 0.14",
          "11 0.5",
          "12 0.36",
          "13 -0.12",
          "14 -0.06",
          "15 -0.14",
          "16 0.01",
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          "18 0.54",
          "19 -0.01",
          "2 1.45",
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          "21 -0.15",
          "22 0.54",
          "23 0.15",
          "24 -0.14",
          "25 0.28",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.36",
          "30 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.14",
          "35 0.14",
          "4 -0.65",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.65",
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          "56 0.15",
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          "7 -0.57",
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        }
      },
      {
        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 { 56, 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 {
          "10",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "5 8 9 10 11 12 rings",
          "6 13 16 18 22 23 24 rings",
          "6 15 20 21 26 27 30 rings",
          "6 19 28 29 32 33 34 rings",
          "6 9 10 13 14 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      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 12
    }
  }
}