PC-Compounds ::= {
  {
    id {
      id cid 46780203
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
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        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
      },
      element {
        s,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      isotope {
        {
          aid 39,
          value 2
        },
        {
          aid 40,
          value 2
        },
        {
          aid 44,
          value 2
        },
        {
          aid 45,
          value 2
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26
      },
      aid2 {
        10,
        14,
        12,
        16,
        17,
        38,
        17,
        27,
        46,
        10,
        12,
        13,
        11,
        16,
        30,
        18,
        36,
        37,
        11,
        28,
        12,
        29,
        15,
        17,
        15,
        31,
        32,
        19,
        18,
        20,
        33,
        21,
        34,
        22,
        23,
        24,
        35,
        25,
        39,
        26,
        40,
        41,
        42,
        43,
        27,
        44,
        27,
        45
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 1,
        top 7,
        bottom 11,
        below 28,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 8,
        top 10,
        bottom 12,
        below 29,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 9,
        top 16,
        bottom 20,
        below 33,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 19,
        ltop 15,
        lbottom 34,
        right 21,
        rtop 35,
        rbottom 24,
        parity opposite,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
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          15,
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          18,
          19,
          20,
          21,
          22,
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          24,
          25,
          26,
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          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46
        },
        conformers {
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            y {
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              { -20053, 10, -4 },
              { -42163, 10, -4 }
            },
            z {
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              { 16091, 10, -4 },
              { 9731, 10, -4 },
              { -7452, 10, -4 },
              { -1987, 10, -4 },
              { -23338, 10, -4 },
              { 17731, 10, -4 },
              { -10273, 10, -4 }
            },
            data {
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                  software "PubChem",
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                  release "2010.07.16"
                },
                value sval "02C9CF2B00000001"
              },
              {
                urn {
                  label "Energy",
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              {
                urn {
                  label "Feature",
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                },
                value fval { 66285, 10, -3 }
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              {
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                  datatype stringlist,
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              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1089647, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  datatype double,
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2891, 10, -1 }
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          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.07.16"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
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              5
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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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          "11 0.28",
          "12 0.58",
          "13 0.12",
          "14 0.37",
          "15 -0.14",
          "16 0.57",
          "17 0.71",
          "18 0.47",
          "19 -0.15",
          "2 -0.57",
          "20 -0.14",
          "21 -0.29",
          "22 -0.15",
          "23 -0.15",
          "24 0.14",
          "25 -0.15",
          "26 -0.15",
          "27 0.08",
          "3 -0.57",
          "30 0.37",
          "34 0.15",
          "35 0.15",
          "36 0.36",
          "37 0.36",
          "38 0.5",
          "39 0.15",
          "4 -0.65",
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          "44 0.15",
          "45 0.15",
          "46 0.45",
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          "6 -0.53",
          "7 -0.39",
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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 { 66, 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 2 acceptor",
          "1 24 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 8 donor",
          "1 9 cation",
          "1 9 donor",
          "3 4 5 17 anion",
          "4 7 10 11 12 rings",
          "6 1 7 10 13 14 15 rings",
          "6 20 22 23 25 26 27 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 4,
      covalent-unit 1,
      tautomers 24
    }
  }
}