PC-Compounds ::= {
  {
    id {
      id cid 96
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13
      },
      element {
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        6,
        6,
        6
      },
      aid2 {
        5,
        7,
        13,
        7,
        5,
        7,
        8,
        9,
        6,
        10,
        11,
        12
      },
      order {
        double,
        single,
        single,
        double,
        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 {
              { -12113, 10, -4 },
              { 23195, 10, -4 },
              { 14091, 10, -4 },
              { -1, 10, -4 },
              { -12489, 10, -4 },
              { -25602, 10, -4 },
              { 12919, 10, -4 },
              { 3, 10, -4 },
              { -446, 10, -4 },
              { -26093, 10, -4 },
              { -26512, 10, -4 },
              { -33873, 10, -4 },
              { 31564, 10, -4 }
            },
            y {
              { -12087, 10, -4 },
              { 8243, 10, -4 },
              { -11537, 10, -4 },
              { 8018, 10, -4 },
              { -168, 10, -4 },
              { 7124, 10, -4 },
              { 407, 10, -4 },
              { 1609, 10, -3 },
              { 12302, 10, -4 },
              { 15141, 10, -4 },
              { 11237, 10, -4 },
              { 183, 10, -4 },
              { 3187, 10, -4 }
            },
            z {
              { 3375, 10, -4 },
              { 3309, 10, -4 },
              { -3217, 10, -4 },
              { -2043, 10, -4 },
              { 356, 10, -4 },
              { -958, 10, -4 },
              { -821, 10, -4 },
              { 5367, 10, -4 },
              { -12102, 10, -4 },
              { 6451, 10, -4 },
              { -1104, 10, -3 },
              { 774, 10, -4 },
              { 4102, 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 "0000006000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 48564, 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 { 25702, 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 18131066056270879865",
                  "16714656 1 18041283171094189069",
                  "20096714 4 18409168783711247225",
                  "21040471 1 18334862696936998733",
                  "24536 1 18261392290528911565",
                  "29004967 10 18409454699515479944",
                  "5460574 1 9151173155847160685"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 12645, 10, -2 },
                  { 318, 10, -2 },
                  { 116, 10, -2 },
                  { 62, 10, -2 },
                  { 4, 10, -1 },
                  { 22, 10, -2 },
                  { -1, 10, -2 },
                  { -61, 10, -2 },
                  { 11, 10, -2 },
                  { -7, 10, -2 },
                  { 2, 10, -2 },
                  { 0, 10, 0 },
                  { -1, 10, -2 },
                  { 22, 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 { 235266, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 791, 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,
              18,
              13,
              4,
              14,
              3,
              16,
              2,
              11,
              10,
              17,
              9,
              12,
              7,
              15,
              8,
              6,
              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 {
          "8",
          "1 -0.57",
          "13 0.5",
          "2 -0.65",
          "3 -0.57",
          "4 0.12",
          "5 0.45",
          "6 0.06",
          "7 0.66"
        }
      },
      {
        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 {
          "5",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 anion",
          "3 2 3 7 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 5
    }
  }
}