PC-Compounds ::= {
  {
    id {
      id cid 7897
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14
      },
      element {
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6
      },
      aid2 {
        3,
        14,
        6,
        4,
        5,
        7,
        6,
        8,
        9,
        10,
        11,
        12,
        13
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 1,
        top 4,
        bottom 5,
        below 7,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14
        },
        conformers {
          {
            x {
              { -6446, 10, -4 },
              { 19859, 10, -4 },
              { -8189, 10, -4 },
              { 1474, 10, -4 },
              { -22645, 10, -4 },
              { 15947, 10, -4 },
              { -5937, 10, -4 },
              { 488, 10, -4 },
              { -578, 10, -4 },
              { -29481, 10, -4 },
              { -2445, 10, -3 },
              { -2523, 10, -3 },
              { 23172, 10, -4 },
              { -12555, 10, -4 }
            },
            y {
              { 13007, 10, -4 },
              { 5096, 10, -4 },
              { 657, 10, -4 },
              { -9607, 10, -4 },
              { -3839, 10, -4 },
              { -5315, 10, -4 },
              { 2385, 10, -4 },
              { -1923, 10, -3 },
              { -11117, 10, -4 },
              { 3661, 10, -4 },
              { -13353, 10, -4 },
              { -4959, 10, -4 },
              { -12417, 10, -4 },
              { 19464, 10, -4 }
            },
            z {
              { 3737, 10, -4 },
              { -3432, 10, -4 },
              { -3183, 10, -4 },
              { 2675, 10, -4 },
              { -1529, 10, -4 },
              { 1732, 10, -4 },
              { -13767, 10, -4 },
              { -2455, 10, -4 },
              { 13339, 10, -4 },
              { -5651, 10, -4 },
              { -6622, 10, -4 },
              { 9059, 10, -4 },
              { 6112, 10, -4 },
              { -208, 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 "00001ED900000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 34255, 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 { 15226, 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 {
                  "139733 1 8358261466431184079",
                  "16714656 1 18131351925083283495",
                  "20096714 4 18264491689374847208",
                  "21040471 1 18408318916978611850",
                  "24536 1 18196358230692959734",
                  "29004967 10 18412546543609004539",
                  "5460574 1 10159703499080454543"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 11174, 10, -2 },
                  { 269, 10, -2 },
                  { 108, 10, -2 },
                  { 66, 10, -2 },
                  { 14, 10, -2 },
                  { 14, 10, -2 },
                  { 0, 10, 0 },
                  { -1, 10, -1 },
                  { 25, 10, -2 },
                  { 1, 10, -2 },
                  { -12, 10, -2 },
                  { 1, 10, -2 },
                  { 1, 10, -2 },
                  { -14, 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 { 197965, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 729, 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 {
              2,
              7,
              10,
              9,
              5,
              11,
              3,
              1,
              4,
              12,
              8,
              6
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "7",
          "1 -0.68",
          "13 0.06",
          "14 0.4",
          "2 -0.57",
          "3 0.28",
          "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 { 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 {
          "3",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor"
        }
      }
    },
    count {
      heavy-atom 6,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}