PC-Compounds ::= {
  {
    id {
      id cid 5359421
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        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,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        21
      },
      aid2 {
        7,
        17,
        12,
        40,
        20,
        42,
        8,
        15,
        18,
        6,
        7,
        9,
        10,
        8,
        11,
        22,
        12,
        23,
        13,
        24,
        15,
        25,
        26,
        16,
        17,
        14,
        27,
        28,
        14,
        29,
        16,
        30,
        31,
        32,
        33,
        34,
        35,
        19,
        20,
        36,
        37,
        38,
        21,
        39,
        21,
        41
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 7,
        bottom 9,
        below 10,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 5,
        top 11,
        bottom 8,
        below 22,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 1,
        top 12,
        bottom 5,
        below 23,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 4,
        top 6,
        bottom 13,
        below 24,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 2,
        top 14,
        bottom 7,
        below 29,
        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
        },
        conformers {
          {
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              { -30914, 10, -4 },
              { -4063, 10, -4 },
              { -14519, 10, -4 },
              { 8154, 10, -4 },
              { -23322, 10, -4 },
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              { -14988, 10, -4 },
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              { -22565, 10, -4 },
              { -1326, 10, -4 },
              { 16435, 10, -4 },
              { -41387, 10, -4 },
              { 7375, 10, -4 },
              { 25126, 10, -4 },
              { 20431, 10, -4 },
              { -20966, 10, -4 },
              { 6007, 10, -4 },
              { -30648, 10, -4 },
              { -16083, 10, -4 },
              { -4632, 10, -4 },
              { -165, 10, -2 },
              { -2917, 10, -4 },
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              { -13516, 10, -4 },
              { -20538, 10, -4 },
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              { -5194, 10, -4 },
              { -18064, 10, -4 },
              { -28838, 10, -4 },
              { -37424, 10, -4 },
              { -47748, 10, -4 },
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              { 4237, 10, -4 },
              { 17348, 10, -4 },
              { 26981, 10, -4 },
              { 4233, 10, -3 }
            },
            y {
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              { -4392, 10, -4 },
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              { 12223, 10, -4 },
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              { 292, 10, -4 },
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              { -9054, 10, -4 },
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              { -3048, 10, -3 },
              { 13275, 10, -4 },
              { -32117, 10, -4 },
              { -23021, 10, -4 }
            },
            z {
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              { 611, 10, -3 },
              { 448, 10, -3 },
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              { -2555, 10, -4 },
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              { -7378, 10, -4 },
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              { -13176, 10, -4 },
              { 1506, 10, -4 },
              { -7846, 10, -4 },
              { 3093, 10, -4 },
              { 19897, 10, -4 },
              { -14552, 10, -4 },
              { 2483, 10, -3 },
              { 26472, 10, -4 },
              { -19406, 10, -4 },
              { -2095, 10, -3 },
              { 4991, 10, -4 },
              { -25083, 10, -4 },
              { -15261, 10, -4 },
              { -15953, 10, -4 },
              { -1109, 10, -4 },
              { 13284, 10, -4 },
              { 24472, 10, -4 },
              { -1621, 10, -4 },
              { -685, 10, -3 },
              { 9917, 10, -4 },
              { -20738, 10, -4 },
              { -14705, 10, -4 },
              { -11383, 10, -4 },
              { 2051, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
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                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0051C73D00000001"
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              {
                urn {
                  label "Energy",
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                  source "openeye.com",
                  release "2012.01.18"
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                value fval { 78431, 10, -3 }
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              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
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                  release "2012.01.18"
                },
                value fval { 52776, 10, -3 }
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              {
                urn {
                  label "Fingerprint",
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                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
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                  "81228 2 17832445101925960697",
                  "8272917 22 18266753548550741443"
                }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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              },
              {
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              {
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                value fval { 2117, 10, -1 }
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          }
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        data {
          {
            urn {
              label "Conformer",
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              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            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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          "13 0.14",
          "15 0.27",
          "16 -0.14",
          "17 0.08",
          "18 0.27",
          "19 -0.15",
          "2 -0.68",
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          "21 -0.15",
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          "42 0.45",
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      },
      {
        urn {
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          release "2012.01.18"
        },
        value fval { 16, 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 donor",
          "1 3 donor",
          "1 4 cation",
          "5 1 5 7 10 17 rings",
          "6 10 16 17 19 20 21 rings",
          "6 4 5 6 8 9 15 rings",
          "6 5 6 7 11 12 14 rings",
          "6 5 6 8 10 13 16 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 5,
      atom-chiral-def 5,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}