PC-Compounds ::= {
  {
    id {
      id cid 371
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        7
      },
      aid2 {
        5,
        9,
        6,
        10,
        5,
        6,
        7,
        8,
        8
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        triple
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
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          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10
        },
        conformers {
          {
            x {
              { -26141, 10, -4 },
              { 25885, 10, -4 },
              { -26485, 10, -4 },
              { 26642, 10, -4 },
              { -20366, 10, -4 },
              { 20402, 10, -4 },
              { -5971, 10, -4 },
              { 6034, 10, -4 },
              { -35935, 10, -4 },
              { 35689, 10, -4 }
            },
            y {
              { -10426, 10, -4 },
              { 1049, 10, -3 },
              { 987, 10, -3 },
              { -9839, 10, -4 },
              { 446, 10, -4 },
              { -483, 10, -4 },
              { 103, 10, -4 },
              { -16, 10, -3 },
              { -9881, 10, -4 },
              { 10156, 10, -4 }
            },
            z {
              { -5458, 10, -4 },
              { -5485, 10, -4 },
              { 5037, 10, -4 },
              { 4986, 10, -4 },
              { 238, 10, -4 },
              { 23, 10, -3 },
              { 227, 10, -4 },
              { 225, 10, -4 },
              { -5294, 10, -4 },
              { -542, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0000017300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 31995, 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 { 30557, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
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                  "12932764 1 18410015433249991084",
                  "14325111 11 18410575093253033002",
                  "14390081 3 18341333387286039504",
                  "23552423 10 18338519642404188614",
                  "29004967 10 16153429441259522948",
                  "3248919 1 18411694387510879799",
                  "5460574 1 9223235143362150411"
                }
              },
              {
                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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                  { 476, 10, -2 },
                  { 1, 10, 0 },
                  { 68, 10, -2 },
                  { 2, 10, -2 },
                  { 0, 10, 0 },
                  { 1, 10, -2 },
                  { -2, 10, -2 },
                  { 2, 10, -2 },
                  { 0, 10, 0 },
                  { 3, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -58, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 273721, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 841, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 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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          "10 0.5",
          "2 -0.65",
          "3 -0.57",
          "4 -0.57",
          "5 0.83",
          "6 0.83",
          "7 -0.1",
          "8 -0.1",
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        }
      },
      {
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          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 0, 10, 0 }
      },
      {
        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 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 1 3 5 anion",
          "3 2 4 6 anion"
        }
      }
    },
    count {
      heavy-atom 8,
      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 1
    }
  }
}