PC-Compounds ::= {
  {
    id {
      id cid 68862680
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        10,
        12,
        12,
        13,
        13,
        14,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        11,
        15,
        7,
        8,
        28,
        11,
        13,
        16,
        9,
        14,
        15,
        43,
        44,
        9,
        10,
        26,
        12,
        15,
        27,
        11,
        29,
        30,
        31,
        18,
        19,
        14,
        17,
        20,
        32,
        33,
        34,
        21,
        35,
        23,
        36,
        24,
        37,
        22,
        38,
        22,
        39,
        40,
        25,
        41,
        25,
        42,
        45
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 3,
        top 9,
        bottom 10,
        below 26,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 3,
        top 15,
        bottom 12,
        below 27,
        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
        },
        conformers {
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              { -169, 10, -3 },
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            y {
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              { 29426, 10, -4 },
              { -38058, 10, -4 }
            },
            z {
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              { 22991, 10, -4 },
              { -18288, 10, -4 },
              { 25853, 10, -4 },
              { 23118, 10, -4 },
              { 2499, 10, -4 }
            },
            data {
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              {
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                urn {
                  label "Feature",
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                },
                value fval { 457, 10, -1 }
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              {
                urn {
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                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
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                  software "OEShape",
                  source "openeye.com",
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              {
                urn {
                  label "Shape",
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
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                },
                value fval { 1042002, 10, -3 }
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              {
                urn {
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
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                value fval { 2641, 10, -1 }
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        data {
          {
            urn {
              label "Conformer",
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              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            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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          "12 -0.14",
          "13 0.12",
          "14 0.18",
          "15 0.57",
          "16 0.3",
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          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
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          "21 -0.15",
          "22 -0.15",
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          "24 -0.15",
          "25 -0.15",
          "28 0.36",
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          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.48",
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          "41 0.15",
          "42 0.15",
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          "44 0.37",
          "45 0.15",
          "5 -0.63",
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          "8 0.47",
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      },
      {
        urn {
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          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 5, 10, 0 }
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      {
        urn {
          label "Features",
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          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 3 cation",
          "1 3 donor",
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          "1 6 donor",
          "6 12 18 19 23 24 25 rings",
          "6 13 14 17 20 21 22 rings",
          "6 4 5 9 11 13 14 rings"
        }
      }
    },
    count {
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      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 23
    }
  }
}