PC-Compounds ::= {
  {
    id {
      id cid 424
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7
      },
      aid2 {
        8,
        15,
        9,
        16,
        8,
        9,
        6,
        13,
        14,
        7,
        8,
        10,
        9,
        11,
        12
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 5,
        top 7,
        bottom 8,
        below 10,
        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,
          15,
          16
        },
        conformers {
          {
            x {
              { -6608, 10, -4 },
              { 20097, 10, -4 },
              { -19745, 10, -4 },
              { 22166, 10, -4 },
              { -1803, 10, -3 },
              { -7466, 10, -4 },
              { 5034, 10, -4 },
              { -12005, 10, -4 },
              { 16556, 10, -4 },
              { -5154, 10, -4 },
              { 2845, 10, -4 },
              { 8506, 10, -4 },
              { -207, 10, -2 },
              { -26358, 10, -4 },
              { -9651, 10, -4 },
              { 27559, 10, -4 }
            },
            y {
              { 15956, 10, -4 },
              { -1567, 10, -4 },
              { 9718, 10, -4 },
              { 5661, 10, -4 },
              { -16945, 10, -4 },
              { -7448, 10, -4 },
              { -10783, 10, -4 },
              { 676, 10, -3 },
              { -1351, 10, -4 },
              { -8001, 10, -4 },
              { -10171, 10, -4 },
              { -2099, 10, -3 },
              { -16721, 10, -4 },
              { -14465, 10, -4 },
              { 25044, 10, -4 },
              { 4521, 10, -4 }
            },
            z {
              { 8951, 10, -4 },
              { 11205, 10, -4 },
              { -8428, 10, -4 },
              { -10216, 10, -4 },
              { 965, 10, -4 },
              { 3516, 10, -4 },
              { -4675, 10, -4 },
              { 595, 10, -4 },
              { -1914, 10, -4 },
              { 14223, 10, -4 },
              { -15414, 10, -4 },
              { -2674, 10, -4 },
              { -8868, 10, -4 },
              { 6287, 10, -4 },
              { 6859, 10, -4 },
              { 13075, 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 "000001A800000004"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 85912, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 40715, 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 {
                  "137420 1 17115725436883603371",
                  "21040471 1 18267868276493136609",
                  "21922407 69 17095812112999401610",
                  "23235685 24 18340778022144545156",
                  "23552423 10 18259988154220004610",
                  "23552449 1 18341609360298549315",
                  "24536 1 18341057302514053046",
                  "29004967 10 17418092160765921035",
                  "5084963 1 18122342380649668383"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 15676, 10, -2 },
                  { 279, 10, -2 },
                  { 149, 10, -2 },
                  { 97, 10, -2 },
                  { 81, 10, -2 },
                  { 11, 10, -2 },
                  { -4, 10, -2 },
                  { -21, 10, -2 },
                  { 32, 10, -2 },
                  { -82, 10, -2 },
                  { -1, 10, -1 },
                  { 27, 10, -2 },
                  { -18, 10, -2 },
                  { 1, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 300026, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 956, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              4,
              1,
              12,
              10,
              13,
              7,
              8,
              5,
              6,
              3,
              11,
              9,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "13",
          "1 -0.65",
          "13 0.36",
          "14 0.36",
          "15 0.5",
          "16 0.5",
          "2 -0.65",
          "3 -0.57",
          "4 -0.57",
          "5 -0.99",
          "6 0.33",
          "7 0.06",
          "8 0.66",
          "9 0.66"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 5 donor",
          "3 1 3 8 anion",
          "3 2 4 9 anion"
        }
      }
    },
    count {
      heavy-atom 9,
      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 1
    }
  }
}