PC-Compounds ::= {
  {
    id {
      id cid 7280821
    },
    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 12,
        bottom 11,
        below 18,
        parity counterclockwise,
        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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              { -27074, 10, -4 },
              { -456, 10, -4 },
              { 8872, 10, -4 },
              { 4202, 10, -3 },
              { -13653, 10, -4 },
              { -14812, 10, -4 },
              { -26905, 10, -4 },
              { 305, 10, -4 },
              { -23458, 10, -4 },
              { 6363, 10, -4 },
              { 3177, 10, -4 },
              { 19019, 10, -4 },
              { 29164, 10, -4 },
              { -172, 10, -2 },
              { -25937, 10, -4 },
              { -36616, 10, -4 },
              { 3687, 10, -4 },
              { 22105, 10, -4 },
              { 29272, 10, -4 },
              { 27691, 10, -4 },
              { 44051, 10, -4 }
            },
            y {
              { -20103, 10, -4 },
              { 13302, 10, -4 },
              { 15991, 10, -4 },
              { 24199, 10, -4 },
              { -5423, 10, -4 },
              { -1395, 10, -4 },
              { -15679, 10, -4 },
              { -12141, 10, -4 },
              { 2476, 10, -4 },
              { 2485, 10, -4 },
              { -9406, 10, -4 },
              { 1547, 10, -3 },
              { -10291, 10, -4 },
              { 518, 10, -4 },
              { -21718, 10, -4 },
              { -14683, 10, -4 },
              { -15376, 10, -4 },
              { 2594, 10, -4 },
              { -19288, 10, -4 },
              { 7251, 10, -4 },
              { 6257, 10, -4 },
              { -9727, 10, -4 }
            },
            z {
              { 1558, 10, -4 },
              { 4856, 10, -4 },
              { 11425, 10, -4 },
              { -7787, 10, -4 },
              { 893, 10, -4 },
              { -7896, 10, -4 },
              { -4766, 10, -4 },
              { 404, 10, -3 },
              { -7673, 10, -4 },
              { 806, 10, -4 },
              { -53, 10, -3 },
              { -652, 10, -4 },
              { 3725, 10, -4 },
              { 2002, 10, -4 },
              { -13592, 10, -4 },
              { 14622, 10, -4 },
              { 215, 10, -4 },
              { -181, 10, -2 },
              { 9, 10, -1 },
              { 10621, 10, -4 },
              { -7164, 10, -4 },
              { 9376, 10, -4 }
            },
            data {
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                  software "PubChem",
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                  release "2009.12.11"
                },
                value sval "006F18B500000001"
              },
              {
                urn {
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                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 38691, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 40657, 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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                  "7364860 26 18053382386035547884",
                  "75552 356 18413671296638097346"
                }
              },
              {
                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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                  { 442, 10, -2 },
                  { 209, 10, -2 },
                  { 83, 10, -2 },
                  { 289, 10, -2 },
                  { 64, 10, -2 },
                  { 0, 10, 0 },
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                  { -22, 10, -2 },
                  { -1, 10, -2 },
                  { -1, 10, -1 },
                  { 17, 10, -2 },
                  { -28, 10, -2 }
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              },
              {
                urn {
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                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 540119, 10, -3 }
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              {
                urn {
                  label "Shape",
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                  release "2012.11.26"
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                value fval { 1396, 10, -1 }
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            }
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        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 {
              1,
              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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      },
      {
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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",
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          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
    }
  }
}