PC-Compounds ::= {
  {
    id {
      id cid 60193243
    },
    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
      },
      element {
        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,
        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,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        9,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        28
      },
      aid2 {
        10,
        15,
        42,
        23,
        28,
        7,
        8,
        10,
        16,
        7,
        8,
        14,
        29,
        15,
        30,
        16,
        31,
        10,
        11,
        12,
        32,
        13,
        33,
        34,
        13,
        35,
        36,
        37,
        38,
        17,
        18,
        39,
        40,
        19,
        20,
        21,
        41,
        22,
        43,
        23,
        24,
        22,
        44,
        45,
        25,
        26,
        46,
        27,
        47,
        27,
        48,
        49,
        50,
        51,
        52
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 8,
        bottom 14,
        below 29,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 4,
        top 6,
        bottom 15,
        below 30,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 4,
        top 6,
        bottom 16,
        below 31,
        parity clockwise,
        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
        },
        conformers {
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            y {
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              { -19371, 10, -4 },
              { -18172, 10, -4 }
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            z {
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              { 3651, 10, -3 },
              { 33142, 10, -4 },
              { 26714, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "039679DB00000001"
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              {
                urn {
                  label "Energy",
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                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 930647, 10, -4 }
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              {
                urn {
                  label "Feature",
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                },
                value fval { 45674, 10, -3 }
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              {
                urn {
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                },
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                }
              },
              {
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                  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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                  { 56, 10, -2 },
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              },
              {
                urn {
                  label "Shape",
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                  version "2.1",
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                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1187812, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3002, 10, -1 }
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          }
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        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
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              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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          "14 -0.11",
          "15 0.28",
          "16 0.38",
          "18 -0.15",
          "19 -0.15",
          "2 -0.68",
          "21 -0.15",
          "22 -0.15",
          "23 0.08",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.28",
          "3 -0.36",
          "4 -0.51",
          "41 0.15",
          "42 0.4",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.56",
          "6 0.11",
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          "8 0.41",
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        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
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          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 76, 10, -1 }
      },
      {
        urn {
          label "Features",
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          datatype stringlist,
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          source "openeye.com",
          release "2012.11.26"
        },
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          "1 2 donor",
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          "4 4 6 7 8 rings",
          "4 9 11 12 13 rings",
          "6 14 17 18 19 21 22 rings",
          "6 20 23 24 25 26 27 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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 1
    }
  }
}