PC-Compounds ::= {
  {
    id {
      id cid 70676562
    },
    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 {
        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,
        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,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        27,
        27,
        28,
        28,
        29,
        29,
        29,
        30,
        31,
        31,
        31,
        32,
        32,
        32
      },
      aid2 {
        15,
        29,
        15,
        25,
        31,
        26,
        32,
        26,
        11,
        14,
        16,
        14,
        38,
        39,
        20,
        10,
        12,
        13,
        33,
        11,
        15,
        34,
        17,
        14,
        20,
        18,
        19,
        23,
        24,
        26,
        35,
        21,
        36,
        22,
        37,
        25,
        40,
        25,
        41,
        27,
        42,
        28,
        43,
        30,
        44,
        30,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 13,
        bottom 12,
        below 33,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 9,
        top 15,
        bottom 11,
        below 34,
        parity counterclockwise,
        type tetrahedral
      },
      planar {
        left 11,
        ltop 6,
        lbottom 10,
        right 17,
        rtop 35,
        rbottom 26,
        parity opposite,
        type planar
      }
    },
    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 {
          {
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              { -54527, 10, -4 },
              { -4086, 10, -4 },
              { 367, 10, -3 },
              { 1631, 10, -3 },
              { 19395, 10, -4 },
              { -8951, 10, -4 },
              { -8637, 10, -4 },
              { -402, 10, -4 },
              { 9714, 10, -4 },
              { -14, 10, -3 },
              { -20976, 10, -4 },
              { 11804, 10, -4 },
              { 7456, 10, -4 },
              { 27771, 10, -4 },
              { 11254, 10, -4 },
              { -19502, 10, -4 },
              { -33724, 10, -4 },
              { -5012, 10, -4 },
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              { -45, 10, -1 },
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              { 39133, 10, -4 },
              { -43525, 10, -4 },
              { 3407, 10, -4 },
              { 38661, 10, -4 },
              { 50257, 10, -4 },
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              { 50022, 10, -4 },
              { -52295, 10, -4 },
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              { -1238, 10, -3 },
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              { -62123, 10, -4 },
              { -17915, 10, -4 },
              { -6427, 10, -4 },
              { -19733, 10, -4 }
            },
            y {
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              { 138, 10, -3 },
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              { -34385, 10, -4 },
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              { 22414, 10, -4 },
              { 13435, 10, -4 },
              { -12281, 10, -4 },
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              { 19657, 10, -4 },
              { 2311, 10, -4 },
              { -4271, 10, -4 },
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              { 50594, 10, -4 },
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              { -33922, 10, -4 },
              { -35928, 10, -4 },
              { -39251, 10, -4 },
              { -39126, 10, -4 },
              { -14986, 10, -4 },
              { -2702, 10, -4 },
              { 1828, 10, -4 }
            },
            z {
              { -5552, 10, -4 },
              { -708, 10, -3 },
              { 1357, 10, -4 },
              { -34918, 10, -4 },
              { -34556, 10, -4 },
              { 5204, 10, -4 },
              { 29556, 10, -4 },
              { 42869, 10, -4 },
              { 7559, 10, -4 },
              { -542, 10, -3 },
              { -669, 10, -3 },
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              { 5897, 10, -4 },
              { 18217, 10, -4 },
              { -613, 10, -3 },
              { 4245, 10, -4 },
              { -1889, 10, -3 },
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              { 6903, 10, -4 },
              { 32447, 10, -4 },
              { 1844, 10, -4 },
              { 5381, 10, -4 },
              { 10206, 10, -4 },
              { -2644, 10, -4 },
              { 2852, 10, -4 },
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              { -121, 10, -3 },
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              { 2363, 10, -4 },
              { 1665, 10, -4 },
              { -1073, 10, -3 },
              { 7155, 10, -4 },
              { -2124, 10, -4 },
              { -48856, 10, -4 },
              { -54625, 10, -4 },
              { -43373, 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 "0436705200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1211118, 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 { 50771, 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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                  "11763715 3 18046656463287204884",
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                  "12930653 34 16126980560262323056",
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                  "13583140 156 17840003171495677706",
                  "13965767 371 12750975299170280363",
                  "14068700 675 18342741822968661930",
                  "14537116 161 14925874226629284983",
                  "17909252 39 17463155748284433619",
                  "17980427 26 17978230783288383252",
                  "19319366 153 17697032909161126434",
                  "20600515 1 18200043828319335513",
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                  "229495 10 18057859451608490088",
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                  "23559900 14 18337383963663843811",
                  "24941158 1 17900517263130142381",
                  "25222932 49 17333940145709771455",
                  "3027735 51 15648176244837136346",
                  "3380486 77 18270417048000693083",
                  "46194498 28 16950847032769792839",
                  "463206 1 18186813473458695619",
                  "484985 159 17538553310713293810",
                  "5081480 168 16226053301525048039",
                  "6669772 16 17689733268919095372"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 61426, 10, -2 },
                  { 824, 10, -2 },
                  { 406, 10, -2 },
                  { 381, 10, -2 },
                  { 21, 10, -1 },
                  { 294, 10, -2 },
                  { 226, 10, -2 },
                  { -1135, 10, -2 },
                  { -167, 10, -2 },
                  { -2, 10, -2 },
                  { 27, 10, -2 },
                  { 6, 10, -1 },
                  { 11, 10, -1 },
                  { -12, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1322817, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3326, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              4,
              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 {
          "44",
          "1 -0.43",
          "10 0.2",
          "11 -0.04",
          "12 -0.07",
          "13 -0.14",
          "14 0.2",
          "15 0.66",
          "16 0.1",
          "17 -0.14",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.49",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.08",
          "26 0.71",
          "27 -0.15",
          "28 -0.15",
          "29 0.28",
          "3 -0.36",
          "30 -0.15",
          "31 0.28",
          "32 0.28",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.4",
          "39 0.4",
          "4 -0.43",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "49 0.15",
          "5 -0.57",
          "6 -0.3",
          "7 -0.9",
          "8 -0.56",
          "9 0.28"
        }
      },
      {
        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 { 76, 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 2 acceptor",
          "1 3 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "1 7 cation",
          "1 7 donor",
          "1 8 acceptor",
          "6 13 18 19 21 22 25 rings",
          "6 16 23 24 27 28 30 rings",
          "6 6 9 10 11 12 14 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}