PC-Compounds ::= {
  {
    id {
      id cid 6406
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      element {
        o,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5
      },
      aid2 {
        3,
        13,
        6,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12
      },
      order {
        single,
        single,
        triple,
        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
        },
        conformers {
          {
            x {
              { -8584, 10, -4 },
              { 22004, 10, -4 },
              { -432, 10, -3 },
              { -9757, 10, -4 },
              { -9744, 10, -4 },
              { 10401, 10, -4 },
              { -20695, 10, -4 },
              { -608, 10, -3 },
              { -6862, 10, -4 },
              { -20688, 10, -4 },
              { -6155, 10, -4 },
              { -6744, 10, -4 },
              { -5631, 10, -4 }
            },
            y {
              { -11, 10, -4 },
              { 2, 10, -4 },
              { 0, 10, 0 },
              { 12584, 10, -4 },
              { -12581, 10, -4 },
              { 6, 10, -4 },
              { 12922, 10, -4 },
              { 21646, 10, -4 },
              { 13107, 10, -4 },
              { -12872, 10, -4 },
              { -21622, 10, -4 },
              { -13168, 10, -4 },
              { 829, 10, -3 }
            },
            z {
              { 13745, 10, -4 },
              { -414, 10, -4 },
              { 124, 10, -4 },
              { -6632, 10, -4 },
              { -6646, 10, -4 },
              { -178, 10, -4 },
              { -6007, 10, -4 },
              { -1668, 10, -4 },
              { -17187, 10, -4 },
              { -6125, 10, -4 },
              { -1577, 10, -4 },
              { -17167, 10, -4 },
              { 1787, 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 "0000190600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 67866, 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 { 20297, 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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                  "16714656 1 18410564094110787629",
                  "20096714 4 17825096013587819420",
                  "21040471 1 18122891054200538484",
                  "24536 1 17203608181626275040",
                  "29004967 10 17901097839249641315",
                  "5943 1 12748685213727779215"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 11263, 10, -2 },
                  { 193, 10, -2 },
                  { 116, 10, -2 },
                  { 99, 10, -2 },
                  { 138, 10, -2 },
                  { 0, 10, 0 },
                  { -31, 10, -2 },
                  { 0, 10, 0 },
                  { 19, 10, -2 },
                  { -58, 10, -2 },
                  { 33, 10, -2 },
                  { -32, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 205505, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 714, 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
            }
          }
        }
      }
    },
    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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          "13 0.4",
          "2 -0.56",
          "3 0.48",
          "6 0.36"
        }
      },
      {
        urn {
          label "Count",
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          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        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 {
          "4",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "3 3 4 5 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 6,
      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
    }
  }
}