PC-Compounds ::= {
  {
    id {
      id cid 13401
    },
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        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
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      },
      element {
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        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
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        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
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      },
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        6,
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      },
      order {
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        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
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          units-angstroms
        },
        aid {
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          2,
          3,
          4,
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          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15
        },
        conformers {
          {
            x {
              { 196, 10, -3 },
              { 22023, 10, -4 },
              { 24373, 10, -4 },
              { -3421, 10, -4 },
              { 2497, 10, -4 },
              { -443, 10, -3 },
              { -18325, 10, -4 },
              { -24778, 10, -4 },
              { -1694, 10, -3 },
              { 17043, 10, -4 },
              { -24175, 10, -4 },
              { -35599, 10, -4 },
              { -21485, 10, -4 },
              { 11579, 10, -4 },
              { 31833, 10, -4 }
            },
            y {
              { 22104, 10, -4 },
              { -14796, 10, -4 },
              { 7812, 10, -4 },
              { -14031, 10, -4 },
              { -1875, 10, -4 },
              { 10125, 10, -4 },
              { 9617, 10, -4 },
              { -27, 10, -2 },
              { -14126, 10, -4 },
              { -213, 10, -3 },
              { 18772, 10, -4 },
              { -3336, 10, -4 },
              { -23978, 10, -4 },
              { 20896, 10, -4 },
              { -14861, 10, -4 }
            },
            z {
              { 13, 10, -4 },
              { 1, 10, -3 },
              { -11, 10, -4 },
              { 1, 10, -4 },
              { 0, 10, 0 },
              { -3, 10, -4 },
              { -3, 10, -4 },
              { -1, 10, -4 },
              { 0, 10, 0 },
              { -5, 10, -4 },
              { -2, 10, -4 },
              { -1, 10, -4 },
              { 0, 10, 0 },
              { 27, 10, -4 },
              { 14, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0000345900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 268731, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 30519, 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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                  "12897270 3 18410858776117221062",
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                  "18185500 45 18409449227727118719",
                  "21040471 1 18266458711255474561",
                  "23552423 10 18260552207927020150",
                  "241688 4 18338516339653160721",
                  "2748010 2 18411136905098156303",
                  "29004967 10 18336550515862732443",
                  "369184 2 18410290294071953019",
                  "5084963 1 17985821536630099026"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
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                  { 318, 10, -2 },
                  { 182, 10, -2 },
                  { 58, 10, -2 },
                  { 59, 10, -2 },
                  { 33, 10, -2 },
                  { 0, 10, 0 },
                  { -52, 10, -2 },
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                  { 0, 10, 0 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 387938, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1012, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
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            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
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              name "ID List",
              datatype uintvec,
              release "2010.05.05"
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            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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          "10 0.63",
          "11 0.15",
          "12 0.15",
          "13 0.15",
          "14 0.45",
          "15 0.5",
          "2 -0.65",
          "3 -0.57",
          "4 -0.62",
          "5 0.4",
          "6 0.08",
          "7 -0.15",
          "8 -0.15",
          "9 0.16"
        }
      },
      {
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 1, 10, 0 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 1 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 2 3 10 anion",
          "6 4 5 6 7 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 10,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}