PC-Compounds ::= {
  {
    id {
      id cid 439357
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12
      },
      aid2 {
        9,
        11,
        7,
        20,
        8,
        21,
        10,
        22,
        11,
        23,
        12,
        24,
        8,
        9,
        13,
        10,
        14,
        12,
        15,
        11,
        16,
        17,
        18,
        19
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 2,
        top 9,
        bottom 8,
        below 13,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 3,
        top 7,
        bottom 10,
        below 14,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 1,
        top 7,
        bottom 12,
        below 15,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 4,
        top 11,
        bottom 8,
        below 16,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 10,
        bottom 5,
        below 17,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
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          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24
        },
        conformers {
          {
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              { -21731, 10, -4 },
              { -27847, 10, -4 },
              { -5222, 10, -4 },
              { 34819, 10, -4 },
              { 1933, 10, -4 },
              { -123, 10, -2 },
              { 1202, 10, -3 },
              { -15137, 10, -4 },
              { -4326, 10, -4 },
              { 26239, 10, -4 },
              { 421, 10, -3 },
              { -13604, 10, -4 },
              { 11965, 10, -4 },
              { -15569, 10, -4 },
              { -6018, 10, -4 },
              { 27109, 10, -4 },
              { 29691, 10, -4 },
              { 2818, 10, -4 },
              { -30611, 10, -4 },
              { -29241, 10, -4 },
              { -1522, 10, -4 },
              { 31588, 10, -4 }
            },
            y {
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              { -19663, 10, -4 },
              { -17723, 10, -4 },
              { 9572, 10, -4 },
              { 21941, 10, -4 },
              { 5566, 10, -4 },
              { -12536, 10, -4 },
              { -7139, 10, -4 },
              { -975, 10, -4 },
              { 3601, 10, -4 },
              { 14435, 10, -4 },
              { -5701, 10, -4 },
              { -19703, 10, -4 },
              { -3038, 10, -4 },
              { 4199, 10, -4 },
              { -1048, 10, -4 },
              { 21429, 10, -4 },
              { -10472, 10, -4 },
              { -12718, 10, -4 },
              { -13222, 10, -4 },
              { -13844, 10, -4 },
              { 16305, 10, -4 },
              { 30746, 10, -4 },
              { 11706, 10, -4 }
            },
            z {
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              { -8431, 10, -4 },
              { 415, 10, -3 },
              { -2571, 10, -4 },
              { 7489, 10, -4 },
              { 936, 10, -4 },
              { 3924, 10, -4 },
              { 5587, 10, -4 },
              { 3804, 10, -4 },
              { -4915, 10, -4 },
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              { 11885, 10, -4 },
              { 15675, 10, -4 },
              { 13483, 10, -4 },
              { -14837, 10, -4 },
              { -12877, 10, -4 },
              { -8844, 10, -4 },
              { 8618, 10, -4 },
              { -15709, 10, -4 },
              { 4979, 10, -4 },
              { -9449, 10, -4 },
              { 5672, 10, -4 },
              { -588, 10, -3 }
            },
            data {
              {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0006B43D00000001"
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              {
                urn {
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                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 290534, 10, -4 }
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              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 60968, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
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                  "13380535 76 18266453209407708151",
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                  "16945 1 18113887235011095861",
                  "193761 8 17761490691818283053",
                  "20871998 184 18341334482381335350",
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                  "241688 4 17328020967087573057",
                  "2748010 2 18337950219971774109",
                  "369184 2 17023178301943771776",
                  "5084963 1 18187928455457762427",
                  "528886 8 18411410696399486371",
                  "6333449 129 18411412942957519440"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 21174, 10, -2 },
                  { 355, 10, -2 },
                  { 197, 10, -2 },
                  { 8, 10, -1 },
                  { 195, 10, -2 },
                  { 3, 10, -2 },
                  { 1, 10, -2 },
                  { -27, 10, -2 },
                  { -7, 10, -2 },
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                  { -7, 10, -2 },
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                  { 1, 10, -2 },
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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 { 423211, 10, -3 }
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              {
                urn {
                  label "Shape",
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                },
                value fval { 1226, 10, -1 }
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            }
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        data {
          {
            urn {
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              name "RMSD",
              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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            }
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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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          "2 -0.68",
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      },
      {
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          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
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      },
      {
        urn {
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          datatype stringlist,
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          source "openeye.com",
          release "2012.11.26"
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        value slist {
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          "1 3 acceptor",
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          "1 4 acceptor",
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          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 6 donor",
          "6 1 7 8 9 10 11 rings"
        }
      }
    },
    count {
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      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 1
    }
  }
}