PC-Compounds ::= {
  {
    id {
      id cid 78956
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8
      },
      aid2 {
        7,
        13,
        8,
        14,
        9,
        15,
        10,
        16,
        9,
        10,
        8,
        9,
        11,
        10,
        12
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 8,
        bottom 9,
        below 11,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 2,
        top 7,
        bottom 10,
        below 12,
        parity clockwise,
        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 {
              { 2674, 10, -4 },
              { -2937, 10, -4 },
              { 22574, 10, -4 },
              { -2266, 10, -3 },
              { 27464, 10, -4 },
              { -27354, 10, -4 },
              { 525, 10, -3 },
              { -5071, 10, -4 },
              { 19524, 10, -4 },
              { -19463, 10, -4 },
              { 4199, 10, -4 },
              { -3863, 10, -4 },
              { 4451, 10, -4 },
              { -4627, 10, -4 },
              { 3178, 10, -3 },
              { -31924, 10, -4 }
            },
            y {
              { -11369, 10, -4 },
              { -6853, 10, -4 },
              { 13538, 10, -4 },
              { 11344, 10, -4 },
              { -7589, 10, -4 },
              { -6706, 10, -4 },
              { 996, 10, -4 },
              { 3058, 10, -4 },
              { 171, 10, -3 },
              { 1871, 10, -4 },
              { 8742, 10, -4 },
              { 12793, 10, -4 },
              { -18528, 10, -4 },
              { -15583, 10, -4 },
              { 13682, 10, -4 },
              { 10451, 10, -4 }
            },
            z {
              { -12439, 10, -4 },
              { 15063, 10, -4 },
              { 5057, 10, -4 },
              { -882, 10, -3 },
              { -1593, 10, -4 },
              { 4107, 10, -4 },
              { -6013, 10, -4 },
              { 5085, 10, -4 },
              { -816, 10, -4 },
              { 367, 10, -4 },
              { -13688, 10, -4 },
              { 995, 10, -3 },
              { -6115, 10, -4 },
              { 11143, 10, -4 },
              { 8444, 10, -4 },
              { -11922, 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 "0001346C00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 5472, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 50886, 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 {
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                  "12897270 3 18131069311961409805",
                  "12932764 1 18408045108418219786",
                  "14390081 3 18114173116893543893",
                  "15310529 11 18411697724737281652",
                  "19973954 147 18408042909384908548",
                  "21040471 1 17095244700363963280",
                  "23211744 41 18407759248411697273",
                  "23235685 24 16988852708513066340",
                  "29004967 10 17988934352959116195",
                  "369184 2 18409731772271940505",
                  "5084963 1 18260274048475060484"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 17058, 10, -2 },
                  { 373, 10, -2 },
                  { 108, 10, -2 },
                  { 106, 10, -2 },
                  { 1, 10, -2 },
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                  { 14, 10, -2 },
                  { 25, 10, -2 },
                  { -5, 10, -2 },
                  { 29, 10, -2 },
                  { -14, 10, -2 },
                  { -29, 10, -2 },
                  { -12, 10, -2 },
                  { 4, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 332071, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1019, 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 "2010.05.05"
            },
            value ivec {
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              12,
              7,
              4,
              8,
              10,
              16,
              14,
              5,
              15,
              13,
              3,
              9,
              11,
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 -0.68",
          "10 0.66",
          "13 0.4",
          "14 0.4",
          "15 0.5",
          "16 0.5",
          "2 -0.68",
          "3 -0.65",
          "4 -0.65",
          "5 -0.57",
          "6 -0.57",
          "7 0.34",
          "8 0.34",
          "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 {
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          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "3 3 5 9 anion",
          "3 4 6 10 anion"
        }
      }
    },
    count {
      heavy-atom 10,
      atom-chiral 2,
      atom-chiral-def 1,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}