PC-Compounds ::= {
  {
    id {
      id cid 68606625
    },
    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 {
        s,
        f,
        f,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        14,
        15,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        33,
        34
      },
      aid2 {
        12,
        17,
        32,
        33,
        14,
        27,
        13,
        15,
        16,
        11,
        15,
        16,
        13,
        18,
        37,
        19,
        50,
        51,
        12,
        13,
        35,
        14,
        36,
        21,
        19,
        20,
        18,
        22,
        23,
        25,
        38,
        24,
        39,
        40,
        26,
        41,
        28,
        42,
        29,
        43,
        30,
        31,
        44,
        45,
        46,
        27,
        47,
        48,
        29,
        49,
        52,
        33,
        53,
        32,
        54,
        34,
        34,
        55
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 8,
        top 12,
        bottom 13,
        below 35,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 1,
        top 11,
        bottom 14,
        below 36,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 10,
        top 25,
        bottom 15,
        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
        },
        conformers {
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              { 44979, 10, -4 },
              { 56879, 10, -4 },
              { -7093, 10, -4 },
              { -14829, 10, -4 },
              { 11164, 10, -4 },
              { 8927, 10, -4 },
              { 45, 10, -3 },
              { -28718, 10, -4 },
              { -1333, 10, -3 },
              { -13049, 10, -4 },
              { -12889, 10, -4 },
              { -18875, 10, -4 },
              { -6511, 10, -4 },
              { 2767, 10, -4 },
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              { -37861, 10, -4 },
              { -36648, 10, -4 },
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              { 24892, 10, -4 },
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            y {
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              { 545, 10, -2 },
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              { 166, 10, -3 },
              { -31, 10, -4 },
              { -28206, 10, -4 }
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            z {
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              { -626, 10, -3 },
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              { -21022, 10, -4 },
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              { 2273, 10, -3 },
              { -18965, 10, -4 },
              { -2819, 10, -4 }
            },
            data {
              {
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                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0416DAA100000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
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                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1125249, 10, -4 }
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              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 55843, 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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                  "508706 21 18051133597183692374",
                  "6669772 16 17684941584228067525"
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                }
              },
              {
                urn {
                  label "Shape",
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1401431, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3582, 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 {
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            }
          }
        }
      }
    },
    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 -0.99",
          "11 0.36",
          "12 0.41",
          "13 0.57",
          "14 -0.04",
          "15 0.57",
          "16 0.57",
          "17 0.1",
          "18 0.12",
          "19 0.33",
          "2 -0.19",
          "20 0.2",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.14",
          "26 -0.15",
          "27 -0.01",
          "28 -0.15",
          "29 -0.15",
          "3 -0.19",
          "30 -0.15",
          "31 -0.15",
          "32 0.19",
          "33 0.19",
          "34 -0.15",
          "37 0.37",
          "4 -0.28",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.57",
          "50 0.36",
          "51 0.36",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "6 -0.57",
          "7 -0.57",
          "8 -0.42",
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      },
      {
        urn {
          label "Count",
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          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 78, 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 {
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          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 9 donor",
          "5 4 14 21 26 27 rings",
          "6 17 18 22 23 28 29 rings",
          "6 24 30 31 32 33 34 rings",
          "7 1 9 11 12 13 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      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 3
    }
  }
}