PC-Compounds ::= {
  {
    id {
      id cid 444683
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      element {
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5
      },
      aid2 {
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        15,
        3,
        4,
        6,
        5,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 2,
        above 1,
        top 4,
        bottom 3,
        below 6,
        parity counterclockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15
        },
        conformers {
          {
            x {
              { -5179, 10, -4 },
              { -4815, 10, -4 },
              { 7346, 10, -4 },
              { -17765, 10, -4 },
              { 20412, 10, -4 },
              { -3948, 10, -4 },
              { 773, 10, -3 },
              { 6481, 10, -4 },
              { -19132, 10, -4 },
              { -17906, 10, -4 },
              { -26384, 10, -4 },
              { 21726, 10, -4 },
              { 20763, 10, -4 },
              { 28884, 10, -4 },
              { -12869, 10, -4 }
            },
            y {
              { 13557, 10, -4 },
              { 201, 10, -4 },
              { -6996, 10, -4 },
              { -6826, 10, -4 },
              { 64, 10, -4 },
              { 673, 10, -4 },
              { -173, 10, -2 },
              { -7459, 10, -4 },
              { -6865, 10, -4 },
              { -17156, 10, -4 },
              { -1552, 10, -4 },
              { 887, 10, -4 },
              { 10124, 10, -4 },
              { -5583, 10, -4 },
              { 17962, 10, -4 }
            },
            z {
              { -1521, 10, -4 },
              { 3432, 10, -4 },
              { -2436, 10, -4 },
              { -414, 10, -4 },
              { 94, 10, -3 },
              { 14346, 10, -4 },
              { 1282, 10, -4 },
              { -13362, 10, -4 },
              { -11284, 10, -4 },
              { 319, 10, -3 },
              { 3813, 10, -4 },
              { 11775, 10, -4 },
              { -3355, 10, -4 },
              { -3081, 10, -4 },
              { 248, 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 "0006C90B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 10813, 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 { 15223, 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 18343025527159635622",
                  "20096714 4 17904767682729954632",
                  "21015797 1 9799105449437109619",
                  "21040471 1 17905328420675108636",
                  "24536 1 17201918124711558378",
                  "29004967 10 18336553818840458043",
                  "5460574 1 8718836383259418410",
                  "5943 1 8050858248880134977"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 9703, 10, -2 },
                  { 236, 10, -2 },
                  { 107, 10, -2 },
                  { 64, 10, -2 },
                  { 48, 10, -2 },
                  { 29, 10, -2 },
                  { 2, 10, -2 },
                  { -39, 10, -2 },
                  { 4, 10, -2 },
                  { -2, 10, -1 },
                  { -8, 10, -2 },
                  { 0, 10, 0 },
                  { -2, 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 { 163269, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 67, 10, 0 }
              }
            }
          }
        },
        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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              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 {
          "3",
          "1 -0.68",
          "15 0.4",
          "2 0.28"
        }
      },
      {
        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 { 1, 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 {
          "3",
          "1 1 acceptor",
          "1 1 donor",
          "1 5 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 5,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}