PC-Compounds ::= {
  {
    id {
      id cid 25241375
    },
    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
      },
      isotope {
        {
          aid 11,
          value 2
        }
      }
    },
    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 8,
        bottom 7,
        below 10,
        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,
          16
        },
        conformers {
          {
            x {
              { -8962, 10, -4 },
              { 21375, 10, -4 },
              { -22583, 10, -4 },
              { 23039, 10, -4 },
              { -15932, 10, -4 },
              { -6313, 10, -4 },
              { 5566, 10, -4 },
              { -1371, 10, -3 },
              { 1752, 10, -3 },
              { -3203, 10, -4 },
              { 8829, 10, -4 },
              { 3013, 10, -4 },
              { -11398, 10, -4 },
              { -23447, 10, -4 },
              { -13534, 10, -4 },
              { 29064, 10, -4 }
            },
            y {
              { 15263, 10, -4 },
              { 9294, 10, -4 },
              { 7804, 10, -4 },
              { -3438, 10, -4 },
              { -1806, 10, -3 },
              { -7337, 10, -4 },
              { -8405, 10, -4 },
              { 5737, 10, -4 },
              { -859, 10, -4 },
              { -8096, 10, -4 },
              { -18805, 10, -4 },
              { -4659, 10, -4 },
              { -27101, 10, -4 },
              { -17677, 10, -4 },
              { 23854, 10, -4 },
              { 14177, 10, -4 }
            },
            z {
              { -9513, 10, -4 },
              { 9207, 10, -4 },
              { 7085, 10, -4 },
              { -9532, 10, -4 },
              { -518, 10, -4 },
              { -3149, 10, -4 },
              { 64, 10, -2 },
              { -1072, 10, -4 },
              { 1091, 10, -4 },
              { -13633, 10, -4 },
              { 7657, 10, -4 },
              { 1639, 10, -3 },
              { -1792, 10, -4 },
              { -7397, 10, -4 },
              { -8271, 10, -4 },
              { 5565, 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 "0181271F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 66261, 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 { 40712, 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 {
                  "10857977 72 17895489080392036697",
                  "137420 1 13230750577905073999",
                  "16714656 1 18335150756051088471",
                  "20096714 4 18339355254124375450",
                  "21040471 1 18263355893699856814",
                  "21922407 69 15213593230007409996",
                  "24536 1 17703773821840990706",
                  "29004967 10 16988848293423985594",
                  "5084963 1 17969790669939737824"
                }
              },
              {
                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 },
                  { 304, 10, -2 },
                  { 146, 10, -2 },
                  { 93, 10, -2 },
                  { 85, 10, -2 },
                  { 18, 10, -2 },
                  { 2, 10, -2 },
                  { -43, 10, -2 },
                  { -17, 10, -2 },
                  { -69, 10, -2 },
                  { 9, 10, -2 },
                  { 21, 10, -2 },
                  { -15, 10, -2 },
                  { 16, 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 { 299481, 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 {
              1,
              12,
              13,
              15,
              5,
              14,
              9,
              7,
              6,
              8,
              11,
              4,
              2,
              3,
              10
            }
          }
        }
      }
    },
    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 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 1,
      covalent-unit 1,
      tautomers 1
    }
  }
}