PC-Compounds ::= {
  {
    id {
      id cid 8063
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6
      },
      aid2 {
        6,
        3,
        4,
        7,
        8,
        5,
        9,
        10,
        6,
        11,
        12,
        13,
        14,
        15,
        16
      },
      order {
        double,
        single,
        single,
        single,
        single,
        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,
          15,
          16
        },
        conformers {
          {
            x {
              { 23182, 10, -4 },
              { -4055, 10, -4 },
              { -17929, 10, -4 },
              { 6931, 10, -4 },
              { -28908, 10, -4 },
              { 20779, 10, -4 },
              { -3032, 10, -4 },
              { -2889, 10, -4 },
              { -18909, 10, -4 },
              { -19255, 10, -4 },
              { 6036, 10, -4 },
              { 6185, 10, -4 },
              { -38746, 10, -4 },
              { -28061, 10, -4 },
              { -28408, 10, -4 },
              { 29026, 10, -4 }
            },
            y {
              { 9119, 10, -4 },
              { 1653, 10, -4 },
              { -4732, 10, -4 },
              { -892, 10, -3 },
              { 5787, 10, -4 },
              { -2907, 10, -4 },
              { 7739, 10, -4 },
              { 8479, 10, -4 },
              { -10943, 10, -4 },
              { -11318, 10, -4 },
              { -15076, 10, -4 },
              { -15503, 10, -4 },
              { 998, 10, -4 },
              { 12326, 10, -4 },
              { 11995, 10, -4 },
              { -10243, 10, -4 }
            },
            z {
              { -86, 10, -4 },
              { 336, 10, -4 },
              { -78, 10, -4 },
              { -39, 10, -4 },
              { -1, 10, -2 },
              { -33, 10, -4 },
              { 9408, 10, -4 },
              { -8176, 10, -4 },
              { -9058, 10, -4 },
              { 8584, 10, -4 },
              { -9054, 10, -4 },
              { 8684, 10, -4 },
              { -384, 10, -4 },
              { -8839, 10, -4 },
              { 8902, 10, -4 },
              { -45, 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 "00001F7F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { -18881, 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 { 10148, 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 {
                  "14390081 3 18413386540412029985",
                  "16714656 1 17489587865933988703",
                  "20096714 4 18411418449063388370",
                  "21040471 1 18338797926515376490",
                  "29004967 10 9511462225474516766",
                  "5460574 1 9223229650399717643"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 11761, 10, -2 },
                  { 416, 10, -2 },
                  { 96, 10, -2 },
                  { 6, 10, -1 },
                  { 104, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 98, 10, -2 },
                  { 3, 10, -2 },
                  { -19, 10, -2 },
                  { 0, 10, 0 },
                  { 4, 10, -2 },
                  { -2, 10, -2 },
                  { 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 { 202816, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 783, 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 "2012.02.08"
            },
            value ivec {
              1,
              24,
              21,
              18,
              23,
              3,
              19,
              2,
              14,
              25,
              20,
              7,
              17,
              15,
              12,
              22,
              6,
              8,
              11,
              9,
              16,
              4,
              13,
              10,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "4",
          "1 -0.57",
          "16 0.06",
          "4 0.06",
          "6 0.45"
        }
      },
      {
        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 { 3, 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 {
          "2",
          "1 1 acceptor",
          "1 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 2
    }
  }
}