PC-Compounds ::= {
  {
    id {
      id cid 1123
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
        s,
        o,
        o,
        o,
        n,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7
      },
      aid2 {
        2,
        3,
        4,
        6,
        14,
        7,
        12,
        13,
        7,
        8,
        9,
        10,
        11
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14
        },
        conformers {
          {
            x {
              { 10051, 10, -4 },
              { 18821, 10, -4 },
              { 11465, 10, -4 },
              { 12613, 10, -4 },
              { -30095, 10, -4 },
              { -5919, 10, -4 },
              { -16936, 10, -4 },
              { -6598, 10, -4 },
              { -6527, 10, -4 },
              { -16083, 10, -4 },
              { -16019, 10, -4 },
              { -37281, 10, -4 },
              { -31192, 10, -4 },
              { 18365, 10, -4 }
            },
            y {
              { -1135, 10, -4 },
              { 12404, 10, -4 },
              { -9745, 10, -4 },
              { -6011, 10, -4 },
              { 219, 10, -3 },
              { 6381, 10, -4 },
              { -4084, 10, -4 },
              { 13111, 10, -4 },
              { 12314, 10, -4 },
              { -10765, 10, -4 },
              { -103, 10, -2 },
              { -5027, 10, -4 },
              { 7747, 10, -4 },
              { 16189, 10, -4 }
            },
            z {
              { 174, 10, -4 },
              { -2242, 10, -4 },
              { -11426, 10, -4 },
              { 13605, 10, -4 },
              { -3, 10, -4 },
              { -192, 10, -4 },
              { 82, 10, -4 },
              { 842, 10, -3 },
              { -9381, 10, -4 },
              { -856, 10, -3 },
              { 9055, 10, -4 },
              { -366, 10, -4 },
              { -8476, 10, -4 },
              { -11335, 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 "0000046300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { -11436, 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 { 305, 10, -1 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "14390081 3 18261393381756884605",
                  "20096714 4 18337390572958986148",
                  "21040471 1 17560511910485837271",
                  "23552449 11 18114733859006642547",
                  "24536 1 18200870678095378269",
                  "29004967 10 18060423512328213827",
                  "5460574 1 9583525313055145525",
                  "5943 1 14061229483075847746"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 12532, 10, -2 },
                  { 318, 10, -2 },
                  { 101, 10, -2 },
                  { 95, 10, -2 },
                  { 247, 10, -2 },
                  { 12, 10, -2 },
                  { -11, 10, -2 },
                  { 32, 10, -2 },
                  { 0, 10, 0 },
                  { -43, 10, -2 },
                  { 1, 10, -1 },
                  { -47, 10, -2 },
                  { -28, 10, -2 },
                  { -3, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 215631, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 839, 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 {
              1,
              2,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "10",
          "1 1.38",
          "12 0.36",
          "13 0.36",
          "14 0.5",
          "2 -0.68",
          "3 -0.65",
          "4 -0.65",
          "5 -0.99",
          "6 0.11",
          "7 0.27"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 2, 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 {
          "6",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 5 donor",
          "4 1 2 3 4 anion"
        }
      }
    },
    count {
      heavy-atom 7,
      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
    }
  }
}