PC-Compounds ::= {
  {
    id {
      id cid 7280818
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        11,
        13,
        13,
        14,
        14
      },
      aid2 {
        7,
        11,
        10,
        12,
        12,
        14,
        22,
        7,
        9,
        10,
        8,
        15,
        10,
        16,
        17,
        11,
        12,
        18,
        13,
        14,
        19,
        20,
        21
      },
      order {
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 8,
        bottom 6,
        below 15,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 6,
        top 11,
        bottom 12,
        below 18,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 11,
        ltop 1,
        lbottom 9,
        right 13,
        rtop 19,
        rbottom 14,
        parity opposite,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
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              { 2489, 10, -3 },
              { -4194, 10, -4 },
              { -12746, 10, -4 },
              { -33096, 10, -4 },
              { 13655, 10, -4 },
              { 16174, 10, -4 },
              { 27547, 10, -4 },
              { -5, 10, -2 },
              { 22708, 10, -4 },
              { -555, 10, -3 },
              { -6378, 10, -4 },
              { -17998, 10, -4 },
              { -28728, 10, -4 },
              { 19497, 10, -4 },
              { 2649, 10, -3 },
              { 37663, 10, -4 },
              { -2403, 10, -4 },
              { -20558, 10, -4 },
              { -25624, 10, -4 },
              { -37254, 10, -4 },
              { -36817, 10, -4 }
            },
            y {
              { -1096, 10, -3 },
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              { 21458, 10, -4 },
              { 23961, 10, -4 },
              { -17782, 10, -4 },
              { 4015, 10, -4 },
              { -3563, 10, -4 },
              { -10713, 10, -4 },
              { 4702, 10, -4 },
              { -2863, 10, -4 },
              { -5857, 10, -4 },
              { 17998, 10, -4 },
              { -10761, 10, -4 },
              { -6467, 10, -4 },
              { 2811, 10, -4 },
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              { -8139, 10, -4 },
              { 1966, 10, -4 },
              { -18468, 10, -4 },
              { 1052, 10, -4 },
              { -2435, 10, -4 },
              { -24201, 10, -4 }
            },
            z {
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              { 12461, 10, -4 },
              { -861, 10, -3 },
              { -10613, 10, -4 },
              { -849, 10, -4 },
              { 11426, 10, -4 },
              { 3905, 10, -4 },
              { -3511, 10, -4 },
              { -8425, 10, -4 },
              { 6119, 10, -4 },
              { 522, 10, -4 },
              { 6226, 10, -4 },
              { -3217, 10, -4 },
              { 19695, 10, -4 },
              { 2959, 10, -4 },
              { 7136, 10, -4 },
              { -13942, 10, -4 },
              { 13456, 10, -4 },
              { -1047, 10, -3 },
              { 2339, 10, -4 },
              { -4323, 10, -4 }
            },
            data {
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                  name "ID",
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "006F18B200000001"
              },
              {
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                  label "Energy",
                  name "MMFF94 NoEstat",
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                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 318277, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 40652, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
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                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
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                  "23557571 272 18202281386116133552",
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                  "2748010 2 17612050560518463192",
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                  "353137 74 17677063415921708372",
                  "4369600 1 18261958564760717706",
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                  "7364860 26 17555450991997346203",
                  "81228 2 18339368469891888769"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 199, 10, -2 },
                  { 139, 10, -2 },
                  { 74, 10, -2 },
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                  { 131, 10, -2 },
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                  { -38, 10, -2 }
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              },
              {
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 538025, 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 { 1412, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.07.16"
            },
            value ivec {
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              2
            }
          }
        }
      }
    },
    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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          "19 0.15",
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          "6 -0.59",
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          "8 0.05",
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        }
      },
      {
        urn {
          label "Count",
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 26, 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"
        },
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          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 5 donor",
          "3 3 4 12 anion",
          "7 1 6 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 14,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}